N-{7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase编号: 392273
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: n1(c(nc2c1c(C(=O)N1CC(CC1)N(C)C)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N1CCC(C1)N(C)C)c1ccccn1
• InChI: InChI=1S/C24H30N6O3/c1-16(31)26-17-13-19(24(32)29-10-8-18(15-29)28(2)3)22-21(14-17)27-23(30(22)11-12-33-4)20-7-5-6-9-25-20/h5-7,9,13-14,18H,8,10-12,15H2,1-4H3,(H,26,31)
• InChIKey: RVGXZOVXJKEVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazol-5-yl}acetamide
• IUPAC传统名: N-{7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1,3-benzodiazol-5-yl}acetamide
• 别名: N-[7-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-1-(2-methoxyethyl)-2-(2-pyridinyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.5907135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9645383
• LogD (pH = 7.4): -0.29417184
• Log P: 1.1317018
• 摩尔折射率: 137.8019 cm^3
• 极化性: 49.72298 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.9
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5