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

• ChemBase编号: 832771
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C(n1nccc1)C)CC2)N(C)C
• Canonical SMILES: O=C(C(n1cccn1)C)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-14(27-11-6-10-22-27)20(28)26-12-8-15-17(13-26)23-18(24-19(15)25(2)3)16-7-4-5-9-21-16/h4-7,9-11,14H,8,12-13H2,1-3H3
• InChIKey: ACCAQMUYVCOBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-2-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-2-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-pyridin-2-yl-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): 2.366188
• LogD (pH = 7.4): 2.3676705
• Log P: 2.3676894
• 摩尔折射率: 128.8441 cm^3
• 极化性: 40.67219 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: 1.23
• LOG S: -3.0
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4