2-(pyridin-2-yl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol

• ChemBase编号: 440414
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2c(nc(nc2)c2ncccc2)O)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-19(2)8-13-9-20(3,11-19)12-24(13)18(26)14-10-22-16(23-17(14)25)15-6-4-5-7-21-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,22,23,25)/t13-,20-/m1/s1
• InChIKey: NUTLLWXWPFNBOB-ZUOKHONESA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-2-yl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
• 别名: 2-pyridin-2-yl-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.609696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0896544
• LogD (pH = 7.4): 4.0894294
• Log P: 4.08969
• 摩尔折射率: 109.3457 cm^3
• 极化性: 38.331783 Å^3
• 极化表面积: 79.21 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: 2.39
• LOG S: -3.81
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2