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

• ChemBase编号: 446486
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)Cc1c(C)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N5O/c1-16-6-4-5-7-18(16)14-21(29)28-13-10-19-20(15-28)25-22(26-23(19)27(2)3)17-8-11-24-12-9-17/h4-9,11-12H,10,13-15H2,1-3H3
• InChIKey: FNLNTAOPTPFEJP-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-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methylphenyl)ethanone
• 别名: N,N-dimethyl-7-[(2-methylphenyl)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.707266
• LogD (pH = 7.4): 3.734694
• Log P: 3.7350543
• 摩尔折射率: 126.083 cm^3
• 极化性: 43.783287 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.37
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4