(1S,5R)-1,3,3-trimethyl-6-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 316351
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)c2c(nc(n1)C)nccc2
• Canonical SMILES: Cc1nc(N2C[C@@]3(C[C@H]2CC(C3)(C)C)C)c2c(n1)nccc2
• InChI: InChI=1S/C18H24N4/c1-12-20-15-14(6-5-7-19-15)16(21-12)22-11-18(4)9-13(22)8-17(2,3)10-18/h5-7,13H,8-11H2,1-4H3/t13-,18-/m1/s1
• InChIKey: BJOQPYGWWIEKOR-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.217696
• LogD (pH = 7.4): 4.217741
• Log P: 4.2177415
• 摩尔折射率: 90.1579 cm^3
• 极化性: 34.354416 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.54
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 1