2-chloro-N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)benzamide

• ChemBase编号: 599232
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(nc(c(C(=O)NCCNC(=O)c2c(Cl)cccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-11-13(10-21-17(22-11)23(2)3)16(25)20-9-8-19-15(24)12-6-4-5-7-14(12)18/h4-7,10H,8-9H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: UNZNZZKXMGVMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.473082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5213394
• LogD (pH = 7.4): 1.5223209
• Log P: 1.5223337
• 摩尔折射率: 98.5324 cm^3
• 极化性: 36.019512 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: 1.84
• LOG S: -3.41
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6