1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(2-methylpropyl)-1,4-diazepane

• ChemBase编号: 460454
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(N2CCN(CC(C)C)CCC2)cc(nc1c1cnccc1)C
• Canonical SMILES: CC(CN1CCCN(CC1)c1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H27N5/c1-15(2)14-23-8-5-9-24(11-10-23)18-12-16(3)21-19(22-18)17-6-4-7-20-13-17/h4,6-7,12-13,15H,5,8-11,14H2,1-3H3
• InChIKey: QIEYBROERYMOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(2-methylpropyl)-1,4-diazepane
• IUPAC传统名: 1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(2-methylpropyl)-1,4-diazepane
• 别名: 1-isobutyl-4-(6-methyl-2-pyridin-3-ylpyrimidin-4-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): -0.47272137
• LogD (pH = 7.4): 1.2370958
• Log P: 3.3180933
• 摩尔折射率: 109.9698 cm^3
• 极化性: 38.211243 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.17
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4