N-[2-(azepan-1-yl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 776844
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCCN1CCCCCC1
• Canonical SMILES: Cc1nc(NCCN2CCCCCC2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C18H31N5/c1-15-21-17(16-6-8-19-9-7-16)14-18(22-15)20-10-13-23-11-4-2-3-5-12-23/h14,16,19H,2-13H2,1H3,(H,20,21,22)
• InChIKey: QYRKOQXRDQGHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(2-azepan-1-ylethyl)-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.489935
• LogD (pH = 7.4): -1.9643234
• Log P: 2.1710873
• 摩尔折射率: 97.6392 cm^3
• 极化性: 36.901245 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.79
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5