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

• ChemBase编号: 478355
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-18(4-3-15-2-1-6-20-12-15)24-7-5-16-17(13-24)21-14-22-19(16)23-8-10-26-11-9-23/h1-2,6,12,14H,3-5,7-11,13H2
• InChIKey: VULCDMVHTUDVMQ-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 4-morpholin-4-yl-7-(3-pyridin-3-ylpropanoyl)-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): 0.77587956
• LogD (pH = 7.4): 0.88308567
• Log P: 0.88462394
• 摩尔折射率: 99.3062 cm^3
• 极化性: 37.237427 Å^3
• 极化表面积: 71.45 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: -0.65
• LOG S: -1.23
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4