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

• ChemBase编号: 379906
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-11-14(10-22-16(23-11)12-6-7-12)18(25)21-9-8-20-17(24)13-4-2-3-5-15(13)19/h2-5,10,12H,6-9H2,1H3,(H,20,24)(H,21,25)
• InChIKey: LVEZRYBOMFCZHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8559856
• LogD (pH = 7.4): 1.8560807
• Log P: 1.8560824
• 摩尔折射率: 96.1814 cm^3
• 极化性: 35.9042 Å^3
• 极化表面积: 83.98 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: 1.08
• LOG S: -2.74
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6