N,N,5-trimethyl-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine

• ChemBase编号: 650290
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c12c(n[nH]c1CCN(c1nc(c(cn1)C)N(C)C)C2)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C16H24N6/c1-10(2)14-12-9-22(7-6-13(12)19-20-14)16-17-8-11(3)15(18-16)21(4)5/h8,10H,6-7,9H2,1-5H3,(H,19,20)
• InChIKey: YWEPYSUYZCDRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine
• IUPAC传统名: 2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N,N,5-trimethylpyrimidin-4-amine
• 别名: 2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N,N,5-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.723892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1393063
• LogD (pH = 7.4): 3.109565
• Log P: 3.1872256
• 摩尔折射率: 92.2706 cm^3
• 极化性: 32.821262 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.05
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3