1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]urea

• ChemBase编号: 741345
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NCc1n(C2CC2)cnc1)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H25N7O2/c1-23(2)15-8-17-16(24(3)19(28)25(17)4)7-14(15)22-18(27)21-10-13-9-20-11-26(13)12-5-6-12/h7-9,11-12H,5-6,10H2,1-4H3,(H2,21,22,27)
• InChIKey: COICWEAKEADVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]urea
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]urea
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-N'-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.103525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21659054
• LogD (pH = 7.4): 0.65583545
• Log P: 0.68653774
• 摩尔折射率: 108.6444 cm^3
• 极化性: 39.44222 Å^3
• 极化表面积: 85.74 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: 2
• Log P: 0.6
• LOG S: -2.51
• 极化表面积: 89.12 Å^2
• 可自由旋转的化学键: 5