5-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 598701
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCc2c(C1)sc(n2)N)C)C
• InChI: InChI=1S/C18H26N6OS/c1-4-15-20-10(2)16(22-15)11-7-23(3)8-12(11)17(25)24-6-5-13-14(9-24)26-18(19)21-13/h11-12H,4-9H2,1-3H3,(H2,19,21)(H,20,22)/t11-,12-/m0/s1
• InChIKey: CLELWSJQRBXUAI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.666032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8247526
• LogD (pH = 7.4): -1.3882846
• Log P: 0.19669764
• 摩尔折射率: 102.8544 cm^3
• 极化性: 38.896824 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.14
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3