N'1-{[2-(diethylamino)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 600889
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C1(CC1)(C(=O)NCc1c(nccc1)N(CC)CC)C(=O)N
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1(CC1)C(=O)N)CC
• InChI: InChI=1S/C15H22N4O2/c1-3-19(4-2)12-11(6-5-9-17-12)10-18-14(21)15(7-8-15)13(16)20/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,16,20)(H,18,21)
• InChIKey: PSBKWTBFFTUPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{[2-(diethylamino)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{[2-(diethylamino)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[2-(diethylamino)-3-pyridinyl]methyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.036394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13501106
• LogD (pH = 7.4): 0.81214744
• Log P: 0.83686626
• 摩尔折射率: 81.4972 cm^3
• 极化性: 30.686594 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.78
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4