{3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 436303
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1c(N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)cc(nc1N)N
• Canonical SMILES: OCC1(CCCN(C1)c1cc(N)nc(n1)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN5O/c18-13-4-1-3-12(7-13)9-17(11-24)5-2-6-23(10-17)15-8-14(19)21-16(20)22-15/h1,3-4,7-8,24H,2,5-6,9-11H2,(H4,19,20,21,22)
• InChIKey: FYBYBCXGODDQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(2,6-diaminopyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.055583
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.391339
• LogD (pH = 7.4): 2.6822758
• Log P: 2.8626144
• 摩尔折射率: 99.4119 cm^3
• 极化性: 36.132267 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.69
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4