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

• ChemBase编号: 721353
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)CSC)NC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C16H23N5O2S/c1-17-16-18-12-5-8-21(13(22)10-24-2)9-11(12)14(19-16)15(23)20-6-3-4-7-20/h3-10H2,1-2H3,(H,17,18,19)
• InChIKey: HLPRZBMOBBNJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(methylsulfanyl)ethanone
• 别名: N-methyl-6-[(methylthio)acetyl]-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14249714
• LogD (pH = 7.4): 0.14251722
• Log P: 0.14251749
• 摩尔折射率: 96.9288 cm^3
• 极化性: 35.636204 Å^3
• 极化表面积: 78.43 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: -1.04
• LOG S: -2.17
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4