1,9-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 448464
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H26N6O/c1-14-15(12-19-16-4-7-20-24(14)16)17(25)23-11-10-22(3)18(13-23)5-8-21(2)9-6-18/h4,7,12H,5-6,8-11,13H2,1-3H3
• InChIKey: GKLRZWWHTUIQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.769483
• LogD (pH = 7.4): -1.6358192
• Log P: -0.05177921
• 摩尔折射率: 109.1859 cm^3
• 极化性: 37.00409 Å^3
• 极化表面积: 56.98 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.16
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 1