N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 483439
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3Cc4c(C3)cccc4)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4OS/c1-3-21-20-22-12(2)18(26-20)19(25)24-17-9-8-16(17)23-15-10-13-6-4-5-7-14(13)11-15/h4-7,15-17,23H,3,8-11H2,1-2H3,(H,21,22)(H,24,25)/t16-,17+/m1/s1
• InChIKey: ZLZWELFHFXFOSW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.38619766
• LogD (pH = 7.4): 0.8368305
• Log P: 2.7577188
• 摩尔折射率: 105.986 cm^3
• 极化性: 39.928375 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6