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

• ChemBase编号: 427034
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c(nccc1)SC)CC2
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H14N4O2S/c1-21-13-10(3-2-5-15-13)14(20)18-6-4-9-11(7-18)16-8-17-12(9)19/h2-3,5,8H,4,6-7H2,1H3,(H,16,17,19)
• InChIKey: GEYUZZUZQOAKSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31388384
• LogD (pH = 7.4): 0.31006685
• Log P: 0.31421524
• 摩尔折射率: 82.4315 cm^3
• 极化性: 30.337868 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.55
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2