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

• ChemBase编号: 737538
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C(n1cccc1)CCC)CC2
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)n1cccc1
• InChI: InChI=1S/C21H23N5O2/c1-2-7-18(25-11-5-6-12-25)21(28)26-13-9-15-17(14-26)23-19(24-20(15)27)16-8-3-4-10-22-16/h3-6,8,10-12,18H,2,7,9,13-14H2,1H3,(H,23,24,27)
• InChIKey: BDUHOPDNINBXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-7-[2-(1H-pyrrol-1-yl)pentanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-2-yl)-7-[2-(pyrrol-1-yl)pentanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-2-yl-7-[2-(1H-pyrrol-1-yl)pentanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0392065
• LogD (pH = 7.4): 2.020945
• Log P: 2.0400798
• 摩尔折射率: 106.2509 cm^3
• 极化性: 40.27221 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5