1-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-(2-methylpropyl)-1,4-diazepane

• ChemBase编号: 378708
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CCN(CC(C)C)CCC2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCCN(CC1)CC(C)C
• InChI: InChI=1S/C20H32N6/c1-5-9-26-17(4)18(14-22-26)19-7-8-21-20(23-19)25-11-6-10-24(12-13-25)15-16(2)3/h7-8,14,16H,5-6,9-13,15H2,1-4H3
• InChIKey: BRXNVZVKAMVZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-(2-methylpropyl)-1,4-diazepane
• IUPAC传统名: 1-[4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]-4-(2-methylpropyl)-1,4-diazepane
• 别名: 1-isobutyl-4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1973355
• LogD (pH = 7.4): 1.6165847
• Log P: 3.5277753
• 摩尔折射率: 119.8465 cm^3
• 极化性: 42.042294 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.44
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6