N,N-dimethyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 728307
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1[nH]cc(c1)C)CC2)N(C)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c1-13-10-16(22-11-13)20(27)26-9-6-15-17(12-26)23-18(24-19(15)25(2)3)14-4-7-21-8-5-14/h4-5,7-8,10-11,22H,6,9,12H2,1-3H3
• InChIKey: LCXPBXNIMHUYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-dimethyl-7-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5303757
• LogD (pH = 7.4): 2.557736
• Log P: 2.5580955
• Molar Refractivity: 116.6679 cm^3
• Polarizability: 39.429073 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -3.06
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3