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

• ChemBase编号: 669433
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c2sccc2)ncc(CN2CC(Cn3nccc3)OCCC2)cn1
• Canonical SMILES: C1COC(CN(C1)Cc1cnc(nc1)c1cccs1)Cn1cccn1
• InChI: InChI=1S/C18H21N5OS/c1-4-17(25-9-1)18-19-10-15(11-20-18)12-22-6-3-8-24-16(13-22)14-23-7-2-5-21-23/h1-2,4-5,7,9-11,16H,3,6,8,12-14H2
• InChIKey: VMGHDOANNRGIGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27290872
• LogD (pH = 7.4): 1.4482213
• Log P: 1.9483027
• 摩尔折射率: 120.1685 cm^3
• 极化性: 38.187996 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.27
• LOG S: -2.72
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5