6-{1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 329875
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(N2CCC(c3nc(nc(c3)O)C)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCC(CC1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C17H24N6O2/c1-10(2)25-16-9-14(21-17(18)22-16)23-6-4-12(5-7-23)13-8-15(24)20-11(3)19-13/h8-10,12H,4-7H2,1-3H3,(H2,18,21,22)(H,19,20,24)
• InChIKey: NEHFWNNEPOZFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-amino-6-isopropoxypyrimidin-4-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(2-amino-6-isopropoxy-4-pyrimidinyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693272
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.9230431
• LogD (pH = 7.4): 3.1055899
• Log P: 3.2124877
• 摩尔折射率: 98.0257 cm^3
• 极化性: 35.631718 Å^3
• 极化表面积: 110.28 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: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 4