5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 671700
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)NC(C)C)C1)C1CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1)C
• InChI: InChI=1S/C18H24N6O/c1-11(2)21-18-19-8-13(9-20-18)17(25)24-7-6-15-14(10-24)16(23-22-15)12-4-3-5-12/h8-9,11-12H,3-7,10H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: KEHJQTPXTKZMCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.387743
• LogD (pH = 7.4): 1.3882488
• Log P: 1.3882554
• 摩尔折射率: 99.0905 cm^3
• 极化性: 35.80928 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.83
• LOG S: -3.25
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4