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

• ChemBase编号: 395446
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C(N1CCCC1)C)CC2
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-13(23-9-4-5-10-23)19(26)24-11-7-14-16(12-24)21-17(22-18(14)25)15-6-2-3-8-20-15/h2-3,6,8,13H,4-5,7,9-12H2,1H3,(H,21,22,25)
• InChIKey: GOFILRWTHRAYTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2774413
• LogD (pH = 7.4): -0.5210924
• Log P: -0.11112381
• 摩尔折射率: 98.9415 cm^3
• 极化性: 37.458157 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3