N-ethyl-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide

• ChemBase编号: 315446
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(NC(=O)c1cnc(nc1)NCC)C
• InChI: InChI=1S/C12H19N5O2/c1-4-13-10(18)8(3)17-11(19)9-6-15-12(14-5-2)16-7-9/h6-8H,4-5H2,1-3H3,(H,13,18)(H,17,19)(H,14,15,16)
• InChIKey: WVOJFHIGVFSTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide
• IUPAC传统名: N-ethyl-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide
• 别名: 2-(ethylamino)-N-[2-(ethylamino)-1-methyl-2-oxoethyl]-5-pyrimidinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.703797
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.54737616
• LogD (pH = 7.4): -0.5472884
• Log P: -0.5472871
• 摩尔折射率: 73.6318 cm^3
• 极化性: 26.675432 Å^3
• 极化表面积: 96.01 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: 3
• Log P: -0.54
• LOG S: -1.98
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6