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

• ChemBase编号: 501734
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(N2CCC(CC2)(CO)CCCc2ccccc2)cc(nc1N)N
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H27N5O/c20-16-13-17(23-18(21)22-16)24-11-9-19(14-25,10-12-24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,13,25H,4,7-12,14H2,(H4,20,21,22,23)
• InChIKey: ORGWZSQOHQVBEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101147
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5184478
• LogD (pH = 7.4): 2.8104134
• Log P: 2.9917996
• 摩尔折射率: 103.9631 cm^3
• 极化性: 37.93141 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: 2.63
• LOG S: -3.94
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6