2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 419933
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23N5O/c1-13-22-18(11-19(26)23-13)14-6-8-25(9-7-14)20-16(12-21)10-15-4-2-3-5-17(15)24-20/h10-11,14H,2-9H2,1H3,(H,22,23,26)
• InChIKey: XVDXEBSDGQGZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.062171
• LogD (pH = 7.4): 4.068275
• Log P: 4.0683556
• 摩尔折射率: 101.394 cm^3
• 极化性: 37.466347 Å^3
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.84
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 2