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

• ChemBase编号: 530401
• 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)CCc1ccccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-27(2)23-19-12-15-28(21(29)9-8-17-6-4-3-5-7-17)16-20(19)25-22(26-23)18-10-13-24-14-11-18/h3-7,10-11,13-14H,8-9,12,15-16H2,1-2H3
• InChIKey: HOKYIDPMMJBVPG-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]-3-phenylpropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one
• 别名: N,N-dimethyl-7-(3-phenylpropanoyl)-2-pyridin-4-yl-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): 3.6277003
• LogD (pH = 7.4): 3.6551263
• Log P: 3.6554866
• 摩尔折射率: 125.6428 cm^3
• 极化性: 43.862858 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.4
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5