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

• ChemBase编号: 566694
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccccc3)N(C)C)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-13-11-16(24-23-13)20(27)26-10-9-15-17(12-26)21-18(22-19(15)25(2)3)14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: JRRHETGNWFRQLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8408575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7413561
• LogD (pH = 7.4): 2.7740417
• Log P: 2.776022
• 摩尔折射率: 117.3037 cm^3
• 极化性: 39.42523 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: 0.89
• LOG S: -2.6
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3