1-{1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 361617
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C16H27N5O/c1-12-10-15(17-2)19-16(18-12)20-8-5-13(6-9-20)21-7-3-4-14(22)11-21/h10,13-14,22H,3-9,11H2,1-2H3,(H,17,18,19)
• InChIKey: XKVKTBCOPNVHFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885956
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.051771
• LogD (pH = 7.4): -1.2489661
• Log P: 0.83743984
• 摩尔折射率: 91.1503 cm^3
• 极化性: 33.526047 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.61
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3