N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 730531
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(c(C(=O)NCC2(COCC)CCC2)cnc1c1ccccc1)O
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-2-25-13-19(9-6-10-19)12-21-17(23)15-11-20-16(22-18(15)24)14-7-4-3-5-8-14/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: DKUCXFCMCFKWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6781194
• LogD (pH = 7.4): 3.6779523
• Log P: 3.678123
• 摩尔折射率: 106.6185 cm^3
• 极化性: 36.956886 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7