2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 441625
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12n(nc(c1)CNc1nc(nc3c1cccn3)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C20H27N7/c1-14(2)12-26-8-5-9-27-17(13-26)10-16(25-27)11-22-20-18-6-4-7-21-19(18)23-15(3)24-20/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3,(H,21,22,23,24)
• InChIKey: VFIBTXXKAFQLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-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): -0.45527944
• LogD (pH = 7.4): 1.3262644
• Log P: 2.4381492
• 摩尔折射率: 121.4027 cm^3
• 极化性: 41.074863 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: 1.08
• LOG S: -1.78
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5