N-methyl-3-{N-methyl-1-[2-(phenylamino)pyrimidin-5-yl]formamido}butanamide

• ChemBase编号: 459512
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cnc(nc1)Nc1ccccc1)C)C
• InChI: InChI=1S/C17H21N5O2/c1-12(9-15(23)18-2)22(3)16(24)13-10-19-17(20-11-13)21-14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: ZOTKVHRJAQEKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{N-methyl-1-[2-(phenylamino)pyrimidin-5-yl]formamido}butanamide
• IUPAC传统名: N-methyl-3-{N-methyl-1-[2-(phenylamino)pyrimidin-5-yl]formamido}butanamide
• 别名: 2-anilino-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0147389
• LogD (pH = 7.4): 1.0147425
• Log P: 1.0147442
• 摩尔折射率: 91.948 cm^3
• 极化性: 34.379963 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.47
• LOG S: -2.5
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6