N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 495603
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H21N3O2/c1-15-23-13-20(21(24-15)17-7-3-2-4-8-17)22(27)25(18-10-11-18)14-16-6-5-9-19(26)12-16/h2-9,12-13,18,26H,10-11,14H2,1H3
• InChIKey: BRGZAJWIVHNYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7295973
• LogD (pH = 7.4): 3.7256467
• Log P: 3.729811
• 摩尔折射率: 104.7874 cm^3
• 极化性: 40.940216 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.71
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5