4-methyl-6-(4-{[4-(oxolan-2-yl)butyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 709045
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(N2CCC(CC2)NCCCCC2OCCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCCCC1CCCO1
• InChI: InChI=1S/C18H31N5O/c1-14-13-17(22-18(19)21-14)23-10-7-15(8-11-23)20-9-3-2-5-16-6-4-12-24-16/h13,15-16,20H,2-12H2,1H3,(H2,19,21,22)
• InChIKey: NMSOLTCWNQIIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[4-(oxolan-2-yl)butyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[4-(oxolan-2-yl)butyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[4-(tetrahydrofuran-2-yl)butyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2603476
• LogD (pH = 7.4): -1.7903389
• Log P: 1.8177054
• 摩尔折射率: 99.2244 cm^3
• 极化性: 37.278656 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.95
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7