(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1,3-dicarboxamide

• ChemBase编号: 723627
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(ncc1CNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C)cccn2
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1cnn2c1nccc2)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-18(2)14(16(25)23(4)5)7-8-19(18,3)17(26)21-11-13-12-22-24-10-6-9-20-15(13)24/h6,9-10,12,14H,7-8,11H2,1-5H3,(H,21,26)/t14-,19+/m0/s1
• InChIKey: TWGSMHKWYVKUEG-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.204178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2727357
• LogD (pH = 7.4): 1.2727555
• Log P: 1.2727557
• 摩尔折射率: 109.6722 cm^3
• 极化性: 38.028103 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.23
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4