5-methyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine

• ChemBase编号: 563863
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nc(ncc1C)N)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Nc1ncc(c(n1)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C14H20N6O/c1-11-8-16-14(15)18-13(11)19-5-3-7-21-12(9-19)10-20-6-2-4-17-20/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H2,15,16,18)
• InChIKey: YJDAFMKPXICDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine
• 别名: 5-methyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.621098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.016067378
• LogD (pH = 7.4): 1.0859336
• Log P: 1.2463256
• 摩尔折射率: 93.7545 cm^3
• 极化性: 29.940697 Å^3
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.07
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 3