2-cyclopropyl-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide

• ChemBase编号: 380679
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(ncc(C(=O)NCCCCNC)cn1)C1CC1
• Canonical SMILES: CNCCCCNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C13H20N4O/c1-14-6-2-3-7-15-13(18)11-8-16-12(17-9-11)10-4-5-10/h8-10,14H,2-7H2,1H3,(H,15,18)
• InChIKey: YXIPAYLIMUZCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.171874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9264255
• LogD (pH = 7.4): -2.3054361
• Log P: 0.4246902
• 摩尔折射率: 70.9554 cm^3
• 极化性: 26.832926 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.05
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7