6-(dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 601763
• 分子式: C19H24N6O2S
• 平均质量: 400.49786
• 单一同位素质量: 400.16814504
• SMILES: c1(C(=O)N2Cc3c(C(=O)N4CCCC4)nc(nc3CC2)NC)c(nc(s1)C)C
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H24N6O2S/c1-11-16(28-12(2)21-11)18(27)25-9-6-14-13(10-25)15(23-19(20-3)22-14)17(26)24-7-4-5-8-24/h4-10H2,1-3H3,(H,20,22,23)
• InChIKey: IGZAINAGFVDVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42867535
• LogD (pH = 7.4): 0.42878303
• Log P: 0.4287844
• 摩尔折射率: 109.1438 cm^3
• 极化性: 39.628437 Å^3
• 极化表面积: 91.32 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: -1.68
• LOG S: -2.0
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3