2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 551376
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(nc(sc1)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H18N4OS/c1-10-15-5-6-18(10)9-14(3-4-14)8-16-13(19)12-7-20-11(2)17-12/h5-7H,3-4,8-9H2,1-2H3,(H,16,19)
• InChIKey: USDJBGLOJARTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.63999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19918583
• LogD (pH = 7.4): 0.5698124
• Log P: 0.8131706
• 摩尔折射率: 77.5139 cm^3
• 极化性: 29.405167 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5