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

• ChemBase编号: 609234
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c12n(nc(s1)C)cc(n2)CNc1c2c(nc(n1)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C16H19N7OS/c1-9-18-14-8-22(11(3)24)5-4-13(14)15(19-9)17-6-12-7-23-16(20-12)25-10(2)21-23/h7H,4-6,8H2,1-3H3,(H,17,18,19)
• InChIKey: LANOSKBYJWQQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.312452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85838175
• LogD (pH = 7.4): 1.0545366
• Log P: 1.0577015
• 摩尔折射率: 117.5375 cm^3
• 极化性: 35.170048 Å^3
• 极化表面积: 88.31 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3