1,3-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 447494
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c(nc(n1)c1ncccc1)NC[C@H]1OCCC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NC[C@@H]1CCCO1)nc(n2)c1ccccn1)C
• InChI: InChI=1S/C17H20N6O/c1-11-14-16(19-10-12-6-5-9-24-12)20-15(13-7-3-4-8-18-13)21-17(14)23(2)22-11/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,20,21)/t12-/m0/s1
• InChIKey: YSXPRWXCEOZNKH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-6-(2-pyridinyl)-N-[(2S)-tetrahydro-2-furanylmethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.232796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0436318
• LogD (pH = 7.4): 2.043765
• Log P: 2.0437667
• 摩尔折射率: 114.1417 cm^3
• 极化性: 35.40986 Å^3
• 极化表面积: 77.75 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: 1
• Log P: 0.4
• LOG S: -1.91
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4