4-hydroxy-N,N-bis(2-hydroxyethyl)-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 691797
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(c(nc(nc1)c1ccccc1)O)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)c1ccccc1)CCO
• InChI: InChI=1S/C15H17N3O4/c19-8-6-18(7-9-20)15(22)12-10-16-13(17-14(12)21)11-4-2-1-3-5-11/h1-5,10,19-20H,6-9H2,(H,16,17,21)
• InChIKey: MKCTYJYGHYNQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,N-bis(2-hydroxyethyl)-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,N-bis(2-hydroxyethyl)-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N,N-bis(2-hydroxyethyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.779654
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2599397
• LogD (pH = 7.4): 1.259767
• Log P: 1.2599432
• 摩尔折射率: 91.8842 cm^3
• 极化性: 30.899435 Å^3
• 极化表面积: 106.78 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: 6
• 质子供体: 3
• Log P: -0.72
• LOG S: -2.11
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 6