1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 519662
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(n1nccc1)C)CC2)N(C)C
• Canonical SMILES: O=C(C(n1cccn1)C)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-14(27-11-4-8-22-27)20(28)26-12-7-16-17(13-26)23-18(24-19(16)25(2)3)15-5-9-21-10-6-15/h4-6,8-11,14H,7,12-13H2,1-3H3
• InChIKey: FZZAPHSSVGPBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9527017
• LogD (pH = 7.4): 1.980215
• Log P: 1.9805763
• 摩尔折射率: 129.2161 cm^3
• 极化性: 40.663918 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.85
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4