(1s,5s)-3,7-dimethyl-10-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,7,10-triazatricyclo[3.3.3.01,5]undecane

• ChemBase编号: 433004
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n12c(N3C[C@]45[C@@](C3)(CN(C5)C)CN(C4)C)cc(nc1cc(n2)C)C(C)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H30N6/c1-14(2)16-7-18(26-17(21-16)6-15(3)22-26)25-12-19-8-23(4)9-20(19,13-25)11-24(5)10-19/h6-7,14H,8-13H2,1-5H3/t19-,20+
• InChIKey: VEIRZPMXLLJTJC-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-3,7-dimethyl-10-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• IUPAC传统名: (1s,5s)-3-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• 别名: (1s,5s)-3-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-7,10-dimethyl-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): -2.926696
• LogD (pH = 7.4): -0.29619285
• Log P: 1.5798774
• 摩尔折射率: 115.1501 cm^3
• 极化性: 40.01123 Å^3
• 极化表面积: 39.91 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.43
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2