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

• ChemBase编号: 324542
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(ncc(c1C1CN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CCC1)C)c1cnccc1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCCC(C1)c1nc(ncc1C)c1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-15-12-25-22(18-4-2-8-24-13-18)26-21(15)19-5-3-9-27(14-19)23(28)20-11-16-6-7-17(20)10-16/h2,4,6-8,12-13,16-17,19-20H,3,5,9-11,14H2,1H3/t16-,17+,19?,20+/m1/s1
• InChIKey: YCRXAEBZUYBHCH-XDKBUYFWSA-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-yl)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-yl)pyrimidine
• 别名: 4-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-piperidinyl}-5-methyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1417685
• LogD (pH = 7.4): 3.1505826
• Log P: 3.1506963
• 摩尔折射率: 120.4655 cm^3
• 极化性: 42.40975 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.67
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3