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

• ChemBase编号: 670205
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)c2c(nc(c3nc(sc3)C)nc2)O)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-11-21-14(8-26-11)15-20-7-13(16(24)22-15)17(25)23-10-19(4)6-12(23)5-18(2,3)9-19/h7-8,12H,5-6,9-10H2,1-4H3,(H,20,22,24)/t12-,19-/m1/s1
• InChIKey: MEDSYIJFAXAWMW-CWTRNNRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-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: 10.581697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1156325
• LogD (pH = 7.4): 4.1153584
• Log P: 4.115636
• 摩尔折射率: 111.1517 cm^3
• 极化性: 38.800995 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: 2.35
• LOG S: -3.92
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2