(1S,2S,9R)-11-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 749628
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1C[C@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: CC(c1nc2ccnn2c(c1)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)C
• InChI: InChI=1S/C20H27N5O/c1-13(2)16-9-19(25-18(22-16)6-7-21-25)23-10-14-8-15(12-23)17-4-3-5-20(26)24(17)11-14/h6-7,9,13-15,17H,3-5,8,10-12H2,1-2H3/t14-,15+,17+/m1/s1
• InChIKey: SVCJSMNKXCJNJZ-VYDXJSESSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9R)-11-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9R)-11-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9R)-11-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2007787
• LogD (pH = 7.4): 2.2008238
• Log P: 2.2008245
• 摩尔折射率: 110.8966 cm^3
• 极化性: 38.25214 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2