N-cyclohexyl-3-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide

• ChemBase编号: 736044
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(=O)NCCC(=O)NC2CCCCC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H25N5O2/c1-2-17-16-19-10-12(11-20-16)15(23)18-9-8-14(22)21-13-6-4-3-5-7-13/h10-11,13H,2-9H2,1H3,(H,18,23)(H,21,22)(H,17,19,20)
• InChIKey: YYIVMOTXRCBRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-2-(ethylamino)pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.689371
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5633339
• LogD (pH = 7.4): 0.5634226
• Log P: 0.56342393
• 摩尔折射率: 90.1029 cm^3
• 极化性: 33.286976 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 0.49
• LOG S: -1.95
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7