N4-cyclopropyl-6-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-2,4-diamine

• ChemBase编号: 663496
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(c1)NC1CC1)N)C2)C(C)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C16H23N7/c1-9(2)15-11-8-23(6-5-12(11)21-22-15)14-7-13(18-10-3-4-10)19-16(17)20-14/h7,9-10H,3-6,8H2,1-2H3,(H,21,22)(H3,17,18,19,20)
• InChIKey: XDRFRDBNIUVKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.72258
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9178385
• LogD (pH = 7.4): 2.1399653
• Log P: 2.2696347
• 摩尔折射率: 95.2197 cm^3
• 极化性: 33.316734 Å^3
• 极化表面积: 95.75 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: 3
• 质子供体: 3
• Log P: 2.87
• LOG S: -3.93
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4