1-(4-{[(5-methylthiophen-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 683704
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H21N5OS/c1-13-6-7-15(27-13)11-22-19-16-8-10-25(14(2)26)12-18(16)23-20(24-19)17-5-3-4-9-21-17/h3-7,9H,8,10-12H2,1-2H3,(H,22,23,24)
• InChIKey: OTAUERJKGTWDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(5-methylthiophen-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(5-methylthiophen-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(5-methyl-2-thienyl)methyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.400213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.479349
• LogD (pH = 7.4): 3.4807754
• Log P: 3.4807937
• 摩尔折射率: 118.2719 cm^3
• 极化性: 40.592 Å^3
• 极化表面积: 71.01 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: 1.54
• LOG S: -3.28
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4