N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 509450
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(CC1)N(C)C)c2)N1CCOCC1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C19H27N5O2/c1-21(2)15-6-7-24(13-15)18(25)14-4-5-17-16(12-14)20-19(22(17)3)23-8-10-26-11-9-23/h4-5,12,15H,6-11,13H2,1-3H3
• InChIKey: UJBACAFJPDJFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• LogD (pH = 5.5): -1.9265698
• LogD (pH = 7.4): -0.10638654
• Log P: 1.3218123
• 摩尔折射率: 102.2991 cm^3
• 极化性: 39.547554 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: -0.48
• LOG S: -2.71
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0