2-(dimethylamino)-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 744328
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(nccc1)SC)CC2)N(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H19N5O2S/c1-20(2)16-18-12-9-21(8-6-10(12)13(22)19-16)15(23)11-5-4-7-17-14(11)24-3/h4-5,7H,6,8-9H2,1-3H3,(H,18,19,22)
• InChIKey: KYIVHXPPONEDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-{[2-(methylthio)pyridin-3-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60083956
• LogD (pH = 7.4): 0.616338
• Log P: 0.62612057
• 摩尔折射率: 95.7901 cm^3
• 极化性: 35.156277 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3