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

• ChemBase编号: 674300
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)C)CC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-3-17-6-8-18(9-7-17)23(21,22)19-5-4-12-13(10-19)15-11(2)16-14(12)20/h3-10H2,1-2H3,(H,15,16,20)
• InChIKey: VFQNBYQIINQSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.223672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2025993
• LogD (pH = 7.4): -1.9267536
• Log P: -1.8059987
• 摩尔折射率: 88.3038 cm^3
• 极化性: 34.454613 Å^3
• 极化表面积: 85.32 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: -1.28
• LOG S: -1.91
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1