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

• ChemBase编号: 783630
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(N2CCC(CC2)(CO)CCOc2ccccc2)cc(nc1N)N
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H25N5O2/c19-15-12-16(22-17(20)21-15)23-9-6-18(13-24,7-10-23)8-11-25-14-4-2-1-3-5-14/h1-5,12,24H,6-11,13H2,(H4,19,20,21,22)
• InChIKey: AMADVCJIHVQRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.097219
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.39297947
• LogD (pH = 7.4): 1.6849451
• Log P: 1.8663313
• 摩尔折射率: 100.8547 cm^3
• 极化性: 36.85256 Å^3
• 极化表面积: 110.52 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: 4
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.12
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 6