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

• ChemBase编号: 375391
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c12c(nc(nc1NCCCc1c(ncs1)C)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCc1scnc1C)C
• InChI: InChI=1S/C17H23N5OS/c1-11-16(24-10-19-11)5-4-7-18-17-14-6-8-22(13(3)23)9-15(14)20-12(2)21-17/h10H,4-9H2,1-3H3,(H,18,20,21)
• InChIKey: MVCGGWOEYQDHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.935446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3033613
• LogD (pH = 7.4): 1.519213
• Log P: 1.5227828
• 摩尔折射率: 97.1619 cm^3
• 极化性: 35.724846 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5