N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 376432
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N[C@@H]1[C@H](NC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H32N4OS/c1-5-23-10-8-14(9-11-23)21-15-6-7-16(15)22-18(24)17-13(4)20-19(25-17)12(2)3/h12,14-16,21H,5-11H2,1-4H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: NDANTBSXMZPSOZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.32677
• LogD (pH = 7.4): -0.9357475
• Log P: 1.8812937
• 摩尔折射率: 103.0647 cm^3
• 极化性: 40.010635 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.45
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6