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

• ChemBase编号: 602150
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCc1cc2c(scc2)cc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc2c(c1)ccs2)C
• InChI: InChI=1S/C19H20N4OS/c1-12-21-17-11-23(13(2)24)7-5-16(17)19(22-12)20-10-14-3-4-18-15(9-14)6-8-25-18/h3-4,6,8-9H,5,7,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: MBTGYBVEXFOJNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.518578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5561087
• LogD (pH = 7.4): 2.755661
• Log P: 2.7589078
• 摩尔折射率: 101.408 cm^3
• 极化性: 38.713295 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3