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

• ChemBase编号: 767849
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccncc3)N(C)C)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H21N7O/c1-12-10-15(24-23-12)19(27)26-9-6-14-16(11-26)21-17(22-18(14)25(2)3)13-4-7-20-8-5-13/h4-5,7-8,10H,6,9,11H2,1-3H3,(H,23,24)
• InChIKey: IEIZRUSQCSNBIQ-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-(pyridin-4-yl)-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-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-pyridin-4-yl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.514315
• LogD (pH = 7.4): 1.5403663
• Log P: 1.5422549
• 摩尔折射率: 115.1468 cm^3
• 极化性: 38.53852 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.84
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3