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

• ChemBase编号: 563342
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(N2CCC(c3nc(nc(c3)O)C)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-20-15(10-17(26)21-12)13-3-7-23(8-4-13)18-19-6-2-16(22-18)24-9-5-14(25)11-24/h2,6,10,13-14,25H,3-5,7-9,11H2,1H3,(H,20,21,26)
• InChIKey: QLJNRHDNXOJVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[4-(3-hydroxy-1-pyrrolidinyl)-2-pyrimidinyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.690211
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1601355
• LogD (pH = 7.4): 2.1591718
• Log P: 2.2733305
• 摩尔折射率: 100.6687 cm^3
• 极化性: 36.689552 Å^3
• 极化表面积: 98.5 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: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.95
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 3