3-{[1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 781157
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(N2CC(Cc3cc(C(=O)O)ccc3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N3O2/c1-12-5-7-18-17(19-12)20-8-6-14(11-20)9-13-3-2-4-15(10-13)16(21)22/h2-5,7,10,14H,6,8-9,11H2,1H3,(H,21,22)
• InChIKey: SAUOSMOKMPEXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-{[1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.407203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5213583
• LogD (pH = 7.4): -0.13870464
• Log P: 2.3537977
• 摩尔折射率: 85.6532 cm^3
• 极化性: 31.765146 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 3.68
• LOG S: -4.51
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4