6-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 402545
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(nc(c2)O)C)CC1)C(C)(C)C
• Canonical SMILES: Oc1cc(CN2CCC(=CC2)c2cnn(c2)C(C)(C)C)nc(n1)C
• InChI: InChI=1S/C18H25N5O/c1-13-20-16(9-17(24)21-13)12-22-7-5-14(6-8-22)15-10-19-23(11-15)18(2,3)4/h5,9-11H,6-8,12H2,1-4H3,(H,20,21,24)
• InChIKey: RPVCAQMOPHSGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-2-methylpyrimidin-4-ol
• 别名: 6-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.959942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8510853
• LogD (pH = 7.4): 2.5406458
• Log P: 2.5628002
• 摩尔折射率: 107.8522 cm^3
• 极化性: 36.272675 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.71
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4