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

• ChemBase ID: 596759
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-12-20-17-11-24(9-8-14(17)18(21-12)23(2)3)19(25)16-10-13-6-4-5-7-15(13)22-16/h4-7,10,22H,8-9,11H2,1-3H3
• InChIKey: IPRAHMZBOANZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.319885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3498216
• LogD (pH = 7.4): 2.540931
• Log P: 2.5440135
• Molar Refractivity: 99.3246 cm^3
• Polarizability: 37.550213 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: 0.52
• LOG S: -2.09
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2