N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrimidine-4-carboxamide

• ChemBase编号: 644635
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C/C(=C/CC)/C)CC(CNC(=O)c2ncncc2)CC1
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)c1ccncn1)\C
• InChI: InChI=1S/C16H24N4O/c1-3-4-13(2)10-20-8-6-14(11-20)9-18-16(21)15-5-7-17-12-19-15/h4-5,7,12,14H,3,6,8-11H2,1-2H3,(H,18,21)/b13-4+
• InChIKey: GWYPBPOXRYMXIZ-YIXHJXPBSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrimidine-4-carboxamide
• 别名: N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.868614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8346955
• LogD (pH = 7.4): -0.27560562
• Log P: 1.4001118
• 摩尔折射率: 85.6139 cm^3
• 极化性: 32.191166 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: 2.19
• LOG S: -3.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6