4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 608104
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(c2nc(nc(c2)C)N)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H27N5O/c1-13-11-18(24-21(22)23-13)26-12-17(14-3-5-16(27-2)6-4-14)20-19(26)15-7-9-25(20)10-8-15/h3-6,11,15,17,19-20H,7-10,12H2,1-2H3,(H2,22,23,24)/t17-,19+,20+/m0/s1
• InChIKey: HGELLRQYKAUOGK-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.01419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.325786
• LogD (pH = 7.4): 0.5354668
• Log P: 2.5127742
• 摩尔折射率: 108.2138 cm^3
• 极化性: 40.522785 Å^3
• 极化表面积: 67.51 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: 1
• Log P: 2.99
• LOG S: -3.41
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3