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

• ChemBase ID: 495819
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1Cc2c(c(ncn2)N(C)C)CC1)C)C
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)C(=O)c1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C20H23N5O/c1-12-13(2)23-18-14(12)6-5-7-16(18)20(26)25-9-8-15-17(10-25)21-11-22-19(15)24(3)4/h5-7,11,23H,8-10H2,1-4H3
• InChIKey: RUTGXVLGIBOFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.080105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6869648
• LogD (pH = 7.4): 2.7075386
• Log P: 2.7078075
• Molar Refractivity: 105.0136 cm^3
• Polarizability: 39.309097 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -3.06
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2