3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 863222
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NCCN1CCCC1)C
• Canonical SMILES: CN(c1cc2n(C)c(=O)n(c2cc1NC(=O)NCCN1CCCC1)C)C
• InChI: InChI=1S/C18H28N6O2/c1-21(2)14-12-16-15(22(3)18(26)23(16)4)11-13(14)20-17(25)19-7-10-24-8-5-6-9-24/h11-12H,5-10H2,1-4H3,(H2,19,20,25)
• InChIKey: HIURDKNCMIVGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.133901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9954363
• LogD (pH = 7.4): -0.24725822
• Log P: 0.8957349
• 摩尔折射率: 104.6517 cm^3
• 极化性: 38.302406 Å^3
• 极化表面积: 71.16 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: 1.73
• LOG S: -3.31
• 极化表面积: 74.54 Å^2
• 可自由旋转的化学键: 5