2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 789518
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n12c(cc(n1)CNc1nc(nc3c1cccn3)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C19H25N7/c1-13(2)11-25-7-8-26-16(12-25)9-15(24-26)10-21-19-17-5-4-6-20-18(17)22-14(3)23-19/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,20,21,22,23)
• InChIKey: OSZLAUNJWPZMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.396189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1549954
• LogD (pH = 7.4): 1.6254821
• Log P: 2.365094
• 摩尔折射率: 116.5373 cm^3
• 极化性: 39.232067 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.34
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5