2-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrimidine-5-carboxamide

• ChemBase编号: 760502
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(ncc(C(=O)NCC(CN(C)C)(C)C)cn1)C1CC1
• Canonical SMILES: CN(CC(CNC(=O)c1cnc(nc1)C1CC1)(C)C)C
• InChI: InChI=1S/C15H24N4O/c1-15(2,10-19(3)4)9-18-14(20)12-7-16-13(17-8-12)11-5-6-11/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,20)
• InChIKey: NIZXJDRFTRXYSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.163389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0470326
• LogD (pH = 7.4): -0.54305184
• Log P: 1.3734003
• 摩尔折射率: 80.3648 cm^3
• 极化性: 30.511429 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: 0.22
• LOG S: -2.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6