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

• ChemBase编号: 609669
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(nccc1CN1CC(CNC(=O)C(C)(C)C)CC1)C(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H30N4O/c1-13(2)16-19-8-6-15(21-16)12-22-9-7-14(11-22)10-20-17(23)18(3,4)5/h6,8,13-14H,7,9-12H2,1-5H3,(H,20,23)
• InChIKey: INLOJGVOSQLUDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.33047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0269176
• LogD (pH = 7.4): 2.5425918
• Log P: 2.7720072
• 摩尔折射率: 93.2148 cm^3
• 极化性: 36.245983 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: 0.65
• LOG S: -2.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6