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

• ChemBase编号: 785562
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C21H24N6O/c1-13-6-5-7-15(10-13)19-17(11-22-25-19)21(28)27-9-8-16-18(12-27)23-14(2)24-20(16)26(3)4/h5-7,10-11H,8-9,12H2,1-4H3,(H,22,25)
• InChIKey: WROGHPHTPNBKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.775078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2059262
• LogD (pH = 7.4): 3.396941
• Log P: 3.4002013
• 摩尔折射率: 111.8534 cm^3
• 极化性: 41.866634 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.27
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3