6-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 756525
• 分子式: C18H23FN6O
• 平均质量: 358.4132232
• 单一同位素质量: 358.19173761
• SMILES: n1c(N2CC(c3nc(nc(c3)O)C)CCC2)ncc(c1N1CCCC1)F
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C18H23FN6O/c1-12-21-15(9-16(26)22-12)13-5-4-8-25(11-13)18-20-10-14(19)17(23-18)24-6-2-3-7-24/h9-10,13H,2-8,11H2,1H3,(H,21,22,26)
• InChIKey: HGPKGYIAERMQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671184
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5518453
• LogD (pH = 7.4): 3.6712365
• Log P: 3.6730192
• 摩尔折射率: 99.4132 cm^3
• 极化性: 35.761505 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3