2-(propan-2-yl)-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine

• ChemBase编号: 449491
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(nccc1CN1CC(c2cc(ncc2)c2ccncc2)CC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(C1)c1ccnc(c1)c1ccncc1)C
• InChI: InChI=1S/C22H25N5/c1-16(2)22-25-11-6-20(26-22)15-27-12-7-19(14-27)18-5-10-24-21(13-18)17-3-8-23-9-4-17/h3-6,8-11,13,16,19H,7,12,14-15H2,1-2H3
• InChIKey: HBPAUNFOFUOSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• 别名: 4-{1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91873825
• LogD (pH = 7.4): 2.7163675
• Log P: 3.3211002
• 摩尔折射率: 107.1266 cm^3
• 极化性: 42.70973 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.82
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5