4-(4-cyclohexyl-1,4-diazepan-1-yl)-6-methoxypyrimidin-2-amine

• ChemBase编号: 328501
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(N2CCN(C3CCCCC3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C16H27N5O/c1-22-15-12-14(18-16(17)19-15)21-9-5-8-20(10-11-21)13-6-3-2-4-7-13/h12-13H,2-11H2,1H3,(H2,17,18,19)
• InChIKey: DDRPVOJNZWUHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexyl-1,4-diazepan-1-yl)-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-(4-cyclohexyl-1,4-diazepan-1-yl)-6-methoxypyrimidin-2-amine
• 别名: 4-(4-cyclohexyl-1,4-diazepan-1-yl)-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.35386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5119709
• LogD (pH = 7.4): 0.62701505
• Log P: 2.745233
• 摩尔折射率: 90.8172 cm^3
• 极化性: 33.662125 Å^3
• 极化表面积: 67.51 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: 3.35
• LOG S: -3.28
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3