1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-pyrrol-1-yl)pentan-1-one

• ChemBase编号: 630513
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C(n1cccc1)CCC)CC2
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)n1cccc1
• InChI: InChI=1S/C20H27N5O2/c1-2-5-18(23-7-3-4-8-23)20(26)25-9-6-16-17(14-25)21-15-22-19(16)24-10-12-27-13-11-24/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3
• InChIKey: LTGHXVAORJWQNS-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]-2-(1H-pyrrol-1-yl)pentan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrol-1-yl)pentan-1-one
• 别名: 4-morpholin-4-yl-7-[2-(1H-pyrrol-1-yl)pentanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3205466
• LogD (pH = 7.4): 2.337162
• Log P: 2.3373783
• 摩尔折射率: 104.9135 cm^3
• 极化性: 39.52239 Å^3
• 极化表面积: 63.49 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: 1.38
• LOG S: -3.07
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5