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

• ChemBase编号: 752995
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2ccncc2)CC1)N1CCCC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)N1CCCC1)c1ccncc1
• InChI: InChI=1S/C16H19N5O3S/c22-16-13-5-10-21(25(23,24)20-8-1-2-9-20)11-14(13)18-15(19-16)12-3-6-17-7-4-12/h3-4,6-7H,1-2,5,8-11H2,(H,18,19,22)
• InChIKey: MQWBIFOSNSUZDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.993791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9725526
• LogD (pH = 7.4): -0.977355
• Log P: -0.9676267
• 摩尔折射率: 93.5597 cm^3
• 极化性: 36.083393 Å^3
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.48
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 1