2-(ethylamino)-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 353206
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)NCC2(COC)CCCC2)cnc(nc1)NCC
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C15H24N4O2/c1-3-16-14-17-8-12(9-18-14)13(20)19-10-15(11-21-2)6-4-5-7-15/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: PDXIOLVJDPFULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.711198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0424048
• LogD (pH = 7.4): 1.0424933
• Log P: 1.0424948
• 摩尔折射率: 83.6538 cm^3
• 极化性: 30.91536 Å^3
• 极化表面积: 76.14 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: 0.89
• LOG S: -2.09
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7