4-(1H-imidazol-1-ylmethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 660571
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H22N6O2/c27-18(16-12-22-19(23-13-16)24-17-4-2-1-3-5-17)26-9-6-20(28,7-10-26)14-25-11-8-21-15-25/h1-5,8,11-13,15,28H,6-7,9-10,14H2,(H,22,23,24)
• InChIKey: LQMNOVPVYQOZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 12.796819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0849213
• LogD (pH = 7.4): 0.5494158
• Log P: 0.6151949
• 摩尔折射率: 105.5807 cm^3
• 极化性: 39.39644 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.88
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5