3,3-dimethyl-1-[(3S,4R)-1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 399268
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)cnn2C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1[nH]c(=O)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H27N7O2/c1-10(2)12-7-24(8-13(12)19-17(26)22(3)4)9-14-20-15-11(16(25)21-14)6-18-23(15)5/h6,10,12-13H,7-9H2,1-5H3,(H,19,26)(H,20,21,25)/t12-,13+/m0/s1
• InChIKey: QBQKNFIBQQKEGF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 8.983094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1439447
• LogD (pH = 7.4): -0.55210704
• Log P: -0.5231274
• 摩尔折射率: 110.9719 cm^3
• 极化性: 37.021484 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.25
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4