1-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 838837
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C17H29N5O/c1-13-19-14(4-7-18)11-17(20-13)21-9-5-15(6-10-21)22-8-2-3-16(23)12-22/h11,15-16,23H,2-10,12,18H2,1H3
• InChIKey: BLNCEMLBDPDTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.0444703
• LogD (pH = 7.4): -3.3080196
• Log P: 0.6435191
• 摩尔折射率: 93.694 cm^3
• 极化性: 35.6735 Å^3
• 极化表面积: 78.51 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: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -0.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4