9-ethyl-1-methyl-4-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 828477
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC3(N(CC1)C)CCN(C(=O)CC3)CC)cnn2C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H29N7O2/c1-4-26-8-7-19(6-5-16(26)27)13-25(10-9-23(19)2)12-15-21-17-14(18(28)22-15)11-20-24(17)3/h11H,4-10,12-13H2,1-3H3,(H,21,22,28)
• InChIKey: NDQRAELIGANAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.157142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1011763
• LogD (pH = 7.4): -2.3963256
• Log P: -1.5209824
• 摩尔折射率: 119.3851 cm^3
• 极化性: 40.34775 Å^3
• 极化表面积: 86.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.65
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 3