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

• ChemBase编号: 720414
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CN1CCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)CN1CCCC1
• InChI: InChI=1S/C20H26N6O/c1-24(2)20-16-7-11-26(18(27)14-25-9-3-4-10-25)13-17(16)22-19(23-20)15-6-5-8-21-12-15/h5-6,8,12H,3-4,7,9-11,13-14H2,1-2H3
• InChIKey: QWFAKXHSRJTTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: N,N-dimethyl-2-pyridin-3-yl-7-(pyrrolidin-1-ylacetyl)-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): -0.57097214
• LogD (pH = 7.4): 1.1739377
• Log P: 1.6945671
• 摩尔折射率: 117.2899 cm^3
• 极化性: 40.58378 Å^3
• 极化表面积: 65.46 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: 1.48
• LOG S: -3.14
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4