N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 834020
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C19H24N4OS/c1-13-6-7-20-15(10-13)18(14-4-5-14)22-19(24)16-11-21-17(25-16)12-23-8-2-3-9-23/h6-7,10-11,14,18H,2-5,8-9,12H2,1H3,(H,22,24)
• InChIKey: NECKTTTWWPUDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.441305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2208829
• LogD (pH = 7.4): 2.2987468
• Log P: 2.3533826
• 摩尔折射率: 99.0983 cm^3
• 极化性: 38.06095 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.2
• LOG S: -2.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6