2-(1H-pyrazol-1-ylmethyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,4-oxazepane

• ChemBase编号: 657096
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nccc1)CC1OCCCN(Cc2cnc(nc2)c2ncccc2)C1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-2-6-20-18(5-1)19-21-11-16(12-22-19)13-24-8-4-10-26-17(14-24)15-25-9-3-7-23-25/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2
• InChIKey: MTBQGQNPFSOFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,4-oxazepane
• 别名: 2-(1H-pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7514799
• LogD (pH = 7.4): 0.9674604
• Log P: 1.4620179
• 摩尔折射率: 120.7497 cm^3
• 极化性: 38.626095 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.1
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5