N-butyl-2-{1-[2-(ethylamino)pyrimidin-5-yl]-N-methylformamido}acetamide

• ChemBase编号: 727565
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cnc(nc1)NCC)C
• InChI: InChI=1S/C14H23N5O2/c1-4-6-7-16-12(20)10-19(3)13(21)11-8-17-14(15-5-2)18-9-11/h8-9H,4-7,10H2,1-3H3,(H,16,20)(H,15,17,18)
• InChIKey: GHORQDJKMNPYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[2-(ethylamino)pyrimidin-5-yl]-N-methylformamido}acetamide
• IUPAC传统名: N-butyl-2-{1-[2-(ethylamino)pyrimidin-5-yl]-N-methylformamido}acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.693157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07462881
• LogD (pH = 7.4): 0.074714646
• Log P: 0.07471576
• 摩尔折射率: 83.1596 cm^3
• 极化性: 30.337503 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.16
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8