[1-(2,6-diaminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase编号: 770150
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(N2CC(CO)(CCCc3ccccc3)CCC2)cc(nc1N)N
• Canonical SMILES: OCC1(CCCN(C1)c1cc(N)nc(n1)N)CCCc1ccccc1
• InChI: InChI=1S/C19H27N5O/c20-16-12-17(23-18(21)22-16)24-11-5-10-19(13-24,14-25)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12,25H,4-5,8-11,13-14H2,(H4,20,21,22,23)
• InChIKey: LZETYUWTRRRBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-diaminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,6-diaminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• 别名: [1-(2,6-diaminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.06629
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6763918
• LogD (pH = 7.4): 2.9673483
• Log P: 3.1477072
• 摩尔折射率: 103.8091 cm^3
• 极化性: 37.9314 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6