N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 711439
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(C(=O)NCC(CN(C)C)(C)C)c(ncnc1)C
• Canonical SMILES: CN(CC(CNC(=O)c1cncnc1C)(C)C)C
• InChI: InChI=1S/C13H22N4O/c1-10-11(6-14-9-16-10)12(18)15-7-13(2,3)8-17(4)5/h6,9H,7-8H2,1-5H3,(H,15,18)
• InChIKey: ZNRYFEOKZCUYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.240723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.025279
• LogD (pH = 7.4): -1.6076844
• Log P: 0.30570138
• 摩尔折射率: 72.9327 cm^3
• 极化性: 27.557634 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5