2-cyclopropyl-4-hydroxy-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 637750
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(c(C(=O)NCc2c(Cn3nccc3)cccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H19N5O2/c25-18(16-11-20-17(13-6-7-13)23-19(16)26)21-10-14-4-1-2-5-15(14)12-24-9-3-8-22-24/h1-5,8-9,11,13H,6-7,10,12H2,(H,21,25)(H,20,23,26)
• InChIKey: AERLNXBZCAFGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8939495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.074386
• LogD (pH = 7.4): 3.0743759
• Log P: 3.0745127
• 摩尔折射率: 109.144 cm^3
• 极化性: 36.314312 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6