N-ethyl-3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)-2-methylbenzamide

• ChemBase编号: 552536
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1c(c(C(=O)NCC)ccc1)C)O
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H23N5O3/c1-4-19-17(25)14-6-5-7-15(11(14)2)23-18(26)20-9-8-13-10-16(24)22-12(3)21-13/h5-7,10H,4,8-9H2,1-3H3,(H,19,25)(H2,20,23,26)(H,21,22,24)
• InChIKey: RYDAOYHHHGUQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)-2-methylbenzamide
• IUPAC传统名: N-ethyl-3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)-2-methylbenzamide
• 别名: N-ethyl-3-[({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}carbonyl)amino]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.992446
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.135424
• LogD (pH = 7.4): 2.135426
• Log P: 2.135437
• 摩尔折射率: 100.6322 cm^3
• 极化性: 36.681885 Å^3
• 极化表面积: 116.24 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: 5
• 质子供体: 4
• Log P: 0.23
• LOG S: -3.31
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 6