(1s,5s)-3,7-dimethyl-10-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.01,5]undecane

• ChemBase编号: 817563
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@]23[C@@](C1)(CN(C3)C)CN(C2)C)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H28N6/c1-13-6-16(25-17(20-13)14(2)15(3)21-25)24-11-18-7-22(4)8-19(18,12-24)10-23(5)9-18/h6H,7-12H2,1-5H3/t18-,19+
• InChIKey: CGMMWZQVTYJPQA-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-3,7-dimethyl-10-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• IUPAC传统名: (1s,5s)-3,7-dimethyl-10-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• 别名: (1s,5s)-3,7-dimethyl-10-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6614647
• LogD (pH = 7.4): -1.0303992
• Log P: 0.8497766
• 摩尔折射率: 110.9899 cm^3
• 极化性: 38.089005 Å^3
• 极化表面积: 39.91 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.97
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 1