2-{[2-(phenylamino)pyrimidin-5-yl]formamido}-N-(propan-2-yl)acetamide

• ChemBase编号: 352167
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(ncc(C(=O)NCC(=O)NC(C)C)cn1)Nc1ccccc1
• Canonical SMILES: CC(NC(=O)CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C16H19N5O2/c1-11(2)20-14(22)10-17-15(23)12-8-18-16(19-9-12)21-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,17,23)(H,20,22)(H,18,19,21)
• InChIKey: UDXYJGCXRSQWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(phenylamino)pyrimidin-5-yl]formamido}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}acetamide
• 别名: 2-anilino-N-[2-(isopropylamino)-2-oxoethyl]pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.734673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.910858
• LogD (pH = 7.4): 0.9108614
• Log P: 0.91086334
• 摩尔折射率: 87.1005 cm^3
• 极化性: 32.543915 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: 0.63
• LOG S: -2.02
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6