N-[4-(dimethylamino)phenyl]-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 439803
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2n(ccn2)CCC(=O)Nc2ccc(N(C)C)cc2)c(nc[nH]1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C)C)CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H22N6O/c1-13-17(21-12-20-13)18-19-9-11-24(18)10-8-16(25)22-14-4-6-15(7-5-14)23(2)3/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,21)(H,22,25)
• InChIKey: UTFUZYXRIKCKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethylamino)phenyl]-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[4-(dimethylamino)phenyl]-3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propanamide
• 别名: N-[4-(dimethylamino)phenyl]-3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.191316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66876686
• LogD (pH = 7.4): 1.2785987
• Log P: 1.2934651
• 摩尔折射率: 109.9248 cm^3
• 极化性: 37.12044 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.76
• LOG S: -3.17
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6