2-(ethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 761560
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(C(=O)NC[C@H]2N(CCC2)CC)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC[C@@H]1CCCN1CC
• InChI: InChI=1S/C14H23N5O/c1-3-15-14-17-8-11(9-18-14)13(20)16-10-12-6-5-7-19(12)4-2/h8-9,12H,3-7,10H2,1-2H3,(H,16,20)(H,15,17,18)/t12-/m0/s1
• InChIKey: NMORGHFQIYMXPE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3764603
• LogD (pH = 7.4): -0.6202141
• Log P: 0.47344095
• 摩尔折射率: 81.5647 cm^3
• 极化性: 29.894604 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.12
• LOG S: -3.03
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6