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

• ChemBase编号: 464510
• 分子式: C18H18ClN7O
• 平均质量: 383.83482
• 单一同位素质量: 383.12613591
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)c1c(c[nH]n1)Cl)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]cc1Cl)c1ccccn1)C
• InChI: InChI=1S/C18H18ClN7O/c1-25(2)17-11-6-8-26(18(27)15-12(19)9-21-24-15)10-14(11)22-16(23-17)13-5-3-4-7-20-13/h3-5,7,9H,6,8,10H2,1-2H3,(H,21,24)
• InChIKey: AAPNPITVNDNBQK-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-2-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-2-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-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.086824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8029077
• LogD (pH = 7.4): 2.8034115
• Log P: 2.804314
• 摩尔折射率: 114.7386 cm^3
• 极化性: 38.73002 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: 0.8
• LOG S: -2.68
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3