N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 438975
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNc1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C19H22N6S/c1-3-14-17(26-12(2)23-14)11-22-18-13-7-9-20-10-16(13)24-19(25-18)15-6-4-5-8-21-15/h4-6,8,20H,3,7,9-11H2,1-2H3,(H,22,24,25)
• InChIKey: MICIFBYQGFQUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-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: 18.034697
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45838135
• LogD (pH = 7.4): 2.2145166
• Log P: 2.9907331
• 摩尔折射率: 115.4114 cm^3
• 极化性: 39.86877 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.9
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5