3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 521522
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(NC(=O)c2cc(CN(C3CC3)Cc3n(ccn3)C)ccc2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)CN(C1CC1)Cc1nccn1C)Nc1nccn1C
• InChI: InChI=1S/C20H24N6O/c1-24-10-8-21-18(24)14-26(17-6-7-17)13-15-4-3-5-16(12-15)19(27)23-20-22-9-11-25(20)2/h3-5,8-12,17H,6-7,13-14H2,1-2H3,(H,22,23,27)
• InChIKey: RGYWYSRUTJYAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.337048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.282482
• LogD (pH = 7.4): 2.1202848
• Log P: 2.1643937
• 摩尔折射率: 106.4613 cm^3
• 极化性: 39.68562 Å^3
• 极化表面积: 67.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 67.98 Å^2