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

• ChemBase编号: 682389
• 分子式: C18H18ClN7O
• 平均质量: 383.83482
• 单一同位素质量: 383.12613591
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(c[nH]n1)Cl)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]cc1Cl)c1ccncc1)C
• InChI: InChI=1S/C18H18ClN7O/c1-25(2)17-12-5-8-26(18(27)15-13(19)9-21-24-15)10-14(12)22-16(23-17)11-3-6-20-7-4-11/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,21,24)
• InChIKey: XKOMUKGMCYKDOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3894475
• LogD (pH = 7.4): 2.4159563
• Log P: 2.4172008
• 摩尔折射率: 115.1106 cm^3
• 极化性: 38.721943 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: 0.62
• LOG S: -2.53
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3