N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 609644
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(nccc1CN1CC(CNC(=O)c2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C(c1ccccc1)NCC1CCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-15(2)19-21-10-8-18(23-19)14-24-11-9-16(13-24)12-22-20(25)17-6-4-3-5-7-17/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,22,25)
• InChIKey: KDAIAJCWHRVNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.004561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99752945
• LogD (pH = 7.4): 2.5035887
• Log P: 2.7260911
• 摩尔折射率: 100.1829 cm^3
• 极化性: 38.258423 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6