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

• ChemBase编号: 737672
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)Cc1ncsc1
• Canonical SMILES: O=C(Cc1cscn1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H18N4OS/c1-11-15-4-5-18(11)9-14(2-3-14)8-16-13(19)6-12-7-20-10-17-12/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,16,19)
• InChIKey: GKWGKTXRHFFPLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34228158
• LogD (pH = 7.4): 0.4269106
• Log P: 0.6702713
• 摩尔折射率: 77.1246 cm^3
• 极化性: 29.677877 Å^3
• 极化表面积: 59.81 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: 1
• Log P: -0.92
• LOG S: -1.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6