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

• ChemBase编号: 653336
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1c(nc2c(c1NCc1nc(sc1)C(C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1csc(n1)C(C)C)N(C)C
• InChI: InChI=1S/C18H26N6OS/c1-11(2)17-20-13(10-26-17)8-19-16-14-6-7-24(12(3)25)9-15(14)21-18(22-16)23(4)5/h10-11H,6-9H2,1-5H3,(H,19,21,22)
• InChIKey: KWSGOUTWEHANCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[(2-isopropyl-1,3-thiazol-4-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.429565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4706748
• LogD (pH = 7.4): 2.0104864
• Log P: 2.0247772
• 摩尔折射率: 106.1464 cm^3
• 极化性: 38.865204 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5