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

• ChemBase编号: 571774
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H21N5O3/c26-18(23-12-20(6-7-20)13-25-9-8-21-14-25)16-10-22-17(24-19(16)27)11-28-15-4-2-1-3-5-15/h1-5,8-10,14H,6-7,11-13H2,(H,23,26)(H,22,24,27)
• InChIKey: JARNSUMEJRHWHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.57453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8665438
• LogD (pH = 7.4): 2.4394705
• Log P: 2.5164905
• 摩尔折射率: 103.3413 cm^3
• 极化性: 39.013306 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.06
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8