N-methyl-2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

• ChemBase编号: 689493
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(N2CCN(CC(C)C)CCC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCCN(CC1)CC(C)C
• InChI: InChI=1S/C14H25N5/c1-12(2)11-18-7-4-8-19(10-9-18)14-16-6-5-13(15-3)17-14/h5-6,12H,4,7-11H2,1-3H3,(H,15,16,17)
• InChIKey: IDFIDPJHPQZTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• 别名: 2-(4-isobutyl-1,4-diazepan-1-yl)-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6907222
• LogD (pH = 7.4): 0.29377216
• Log P: 2.0551834
• 摩尔折射率: 82.2639 cm^3
• 极化性: 30.025755 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.22
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4