4-methyl-6-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-2-amine

• ChemBase编号: 702562
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: N1(c2nc(nc(c2)C)N)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H27N5/c1-13-3-5-15(6-4-13)17-12-26(18-11-14(2)23-21(22)24-18)19-16-7-9-25(10-8-16)20(17)19/h3-6,11,16-17,19-20H,7-10,12H2,1-2H3,(H2,22,23,24)/t17-,19-,20-/m1/s1
• InChIKey: KNPKSPVVSGPYER-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.768307
• LogD (pH = 7.4): 1.0329275
• Log P: 3.183867
• 摩尔折射率: 106.7918 cm^3
• 极化性: 39.775463 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.76
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2