3-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 630149
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(ncc(CN2CC(Cc3cc(C(=O)O)ccc3)CC2)cn1)c1ncccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H22N4O2/c27-22(28)19-5-3-4-16(11-19)10-17-7-9-26(14-17)15-18-12-24-21(25-13-18)20-6-1-2-8-23-20/h1-6,8,11-13,17H,7,9-10,14-15H2,(H,27,28)
• InChIKey: ZPYDKMSECYJTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-({1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8820899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45266283
• LogD (pH = 7.4): 0.4519219
• Log P: 0.45808423
• 摩尔折射率: 118.112 cm^3
• 极化性: 41.612556 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6