N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 771731
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C19H25N5O/c1-12(2)18-20-8-9-24(18)14(4)19(25)23(5)11-17-21-15-7-6-13(3)10-16(15)22-17/h6-10,12,14H,11H2,1-5H3,(H,21,22)
• InChIKey: XLAUNXVXUNDPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.739711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.506832
• LogD (pH = 7.4): 2.5919914
• Log P: 2.7295148
• 摩尔折射率: 97.637 cm^3
• 极化性: 38.6792 Å^3
• 极化表面积: 66.81 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: 2.46
• LOG S: -3.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5