1-(4-{[(4-methyl-1,3-thiazol-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: 356368
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1nc(cs1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1scc(n1)C)c1ccccn1
• InChI: InChI=1S/C19H20N6OS/c1-12-11-27-17(22-12)9-21-18-14-6-8-25(13(2)26)10-16(14)23-19(24-18)15-5-3-4-7-20-15/h3-5,7,11H,6,8-10H2,1-2H3,(H,21,23,24)
• InChIKey: WSKWUMGTUDDAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(4-methyl-1,3-thiazol-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-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(4-methyl-1,3-thiazol-2-yl)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: 16.376768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.846032
• LogD (pH = 7.4): 1.8475624
• Log P: 1.8475819
• 摩尔折射率: 115.4526 cm^3
• 极化性: 39.72558 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.48
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4