4-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-3-yl}-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 416502
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: C(=O)(N1CC(c2nc(ncc2C)SCc2cnccc2)CCC1)[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1
• InChI: InChI=1S/C24H28N4OS/c1-16-12-26-24(30-15-18-4-2-8-25-13-18)27-22(16)20-5-3-9-28(14-20)23(29)21-11-17-6-7-19(21)10-17/h2,4,6-8,12-13,17,19-21H,3,5,9-11,14-15H2,1H3/t17-,19+,20?,21+/m1/s1
• InChIKey: FBLWXOURVKJOQM-GJUZFWNGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-3-yl}-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-3-yl}-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-piperidinyl}-5-methyl-2-[(3-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6133637
• LogD (pH = 7.4): 3.6902068
• Log P: 3.6913047
• 摩尔折射率: 122.4211 cm^3
• 极化性: 46.634758 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -6.03
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5