N-({4-hydroxy-1-[(2-methoxypyrimidin-5-yl)methyl]azepan-4-yl}methyl)cyclopentanecarboxamide

• ChemBase编号: 853499
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(ncc(CN2CCC(CNC(=O)C3CCCC3)(O)CCC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(CC1)(O)CNC(=O)C1CCCC1
• InChI: InChI=1S/C19H30N4O3/c1-26-18-20-11-15(12-21-18)13-23-9-4-7-19(25,8-10-23)14-22-17(24)16-5-2-3-6-16/h11-12,16,25H,2-10,13-14H2,1H3,(H,22,24)
• InChIKey: UQQWQUPXFIABLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(2-methoxypyrimidin-5-yl)methyl]azepan-4-yl}methyl)cyclopentanecarboxamide
• IUPAC传统名: N-({4-hydroxy-1-[(2-methoxypyrimidin-5-yl)methyl]azepan-4-yl}methyl)cyclopentanecarboxamide
• 别名: N-({4-hydroxy-1-[(2-methoxy-5-pyrimidinyl)methyl]-4-azepanyl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.306511
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2267423
• LogD (pH = 7.4): 0.480838
• Log P: 0.9622343
• 摩尔折射率: 99.9275 cm^3
• 极化性: 38.759182 Å^3
• 极化表面积: 87.58 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: 2
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6