1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenoxypropan-1-one

• ChemBase编号: 741261
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCOc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCOc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-19(7-11-27-16-4-2-1-3-5-16)24-8-6-17-18(14-24)21-15-22-20(17)23-9-12-26-13-10-23/h1-5,15H,6-14H2
• InChIKey: CBNWOHCAACPZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenoxypropan-1-one
• 别名: 4-morpholin-4-yl-7-(3-phenoxypropanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5604715
• LogD (pH = 7.4): 1.5770881
• Log P: 1.5773042
• 摩尔折射率: 102.8017 cm^3
• 极化性: 38.815926 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5