1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 705790
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)CSC)N1CCC(CC1)O
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O
• InChI: InChI=1S/C17H27N5O2S/c1-20(2)17-18-14-6-9-22(15(24)11-25-3)10-13(14)16(19-17)21-7-4-12(23)5-8-21/h12,23H,4-11H2,1-3H3
• InChIKey: SFHBBWUOGZGJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(methylsulfanyl)ethanone
• 别名: 1-{2-(dimethylamino)-6-[(methylthio)acetyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.005918439
• LogD (pH = 7.4): 0.68611157
• Log P: 0.708704
• 摩尔折射率: 103.5892 cm^3
• 极化性: 38.213768 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.88
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4