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

• ChemBase编号: 452621
• 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)CCc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c25-18(2-1-15-3-6-20-7-4-15)24-8-5-16-17(13-24)21-14-22-19(16)23-9-11-26-12-10-23/h3-4,6-7,14H,1-2,5,8-13H2
• InChIKey: NXHTVCLANWDRMG-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-4-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-4-yl)propan-1-one
• 别名: 4-(4-morpholinyl)-7-[3-(4-pyridinyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.56
• 极化表面积: 71.45 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7512256
• LogD (pH = 7.4): 0.8826669
• Log P: 0.88462394
• 摩尔折射率: 99.3062 cm^3
• 极化性: 37.237278 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4