2-(dimethylamino)-1-{3-[2-(pyridin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 505571
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CN(C)C)CC(c2cc(ncc2)c2cnccc2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(C1)c1ccnc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H22N4O/c1-21(2)13-18(23)22-9-6-16(12-22)14-5-8-20-17(10-14)15-4-3-7-19-11-15/h3-5,7-8,10-11,16H,6,9,12-13H2,1-2H3
• InChIKey: PQZKMXIGSHFCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{3-[2-(pyridin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{3-[2-(pyridin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-[3-(2,3'-bipyridin-4-yl)pyrrolidin-1-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.214315
• LogD (pH = 7.4): 0.45695668
• Log P: 0.81086737
• 摩尔折射率: 90.2463 cm^3
• 极化性: 36.243572 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.23
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4