2-methoxy-5-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyrimidine

• ChemBase编号: 533112
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: N1(C(=O)c2cnc(nc2)OC)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C20H19N5O2/c1-27-20-23-11-17(12-24-20)19(26)25-9-5-16(13-25)15-4-8-22-18(10-15)14-2-6-21-7-3-14/h2-4,6-8,10-12,16H,5,9,13H2,1H3
• InChIKey: CMQMBNCXJVLMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidine-1-carbonyl}pyrimidine
• 别名: 4-{1-[(2-methoxypyrimidin-5-yl)carbonyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3302798
• LogD (pH = 7.4): 1.3706133
• Log P: 1.3711478
• 摩尔折射率: 100.5613 cm^3
• 极化性: 39.28175 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.18
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 4