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

• ChemBase编号: 565339
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1nc(sc1)CC)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1csc(n1)CC
• InChI: InChI=1S/C19H26N6OS/c1-3-16-21-13(12-27-16)10-24-9-6-15-14(11-24)17(23-19(20-2)22-15)18(26)25-7-4-5-8-25/h12H,3-11H2,1-2H3,(H,20,22,23)
• InChIKey: JHCLZOKFLQQGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-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: 16.061827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3515977
• LogD (pH = 7.4): 1.5863968
• Log P: 1.5903869
• 摩尔折射率: 108.5438 cm^3
• 极化性: 40.082596 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.96
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5