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

• ChemBase编号: 354909
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCc1c2c(sc1)CCCC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1csc2c1CCCC2)C
• InChI: InChI=1S/C19H24N4OS/c1-12-21-17-10-23(13(2)24)8-7-16(17)19(22-12)20-9-14-11-25-18-6-4-3-5-15(14)18/h11H,3-10H2,1-2H3,(H,20,21,22)
• InChIKey: VVQBQROKZVOJOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.448183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.977814
• LogD (pH = 7.4): 3.1771197
• Log P: 3.1803625
• 摩尔折射率: 102.594 cm^3
• 极化性: 37.69097 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: 3.12
• LOG S: -4.46
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3