2-(1H-pyrazol-1-ylmethyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-oxazepane

• ChemBase编号: 853155
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(c2cnccc2)ccn1)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-4-15(12-19-6-1)17-5-8-20-18(22-17)23-9-3-11-25-16(13-23)14-24-10-2-7-21-24/h1-2,4-8,10,12,16H,3,9,11,13-14H2
• InChIKey: SAYHFPISZWMMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-oxazepane
• 别名: 2-(1H-pyrazol-1-ylmethyl)-4-[4-(3-pyridinyl)-2-pyrimidinyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7577823
• LogD (pH = 7.4): 1.7824522
• Log P: 1.7827759
• 摩尔折射率: 106.3067 cm^3
• 极化性: 37.065926 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4