4,6-dimethyl-2-[({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase编号: 342142
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12n(nc(c1)CNc1c(c(cc(n1)C)C)C#N)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C19H26N6/c1-4-6-24-7-5-8-25-17(13-24)10-16(23-25)12-21-19-18(11-20)14(2)9-15(3)22-19/h9-10H,4-8,12-13H2,1-3H3,(H,21,22)
• InChIKey: YBOKWVRMWKDAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.28141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8060113
• LogD (pH = 7.4): 0.99128425
• Log P: 2.1866648
• 摩尔折射率: 113.3457 cm^3
• 极化性: 37.77708 Å^3
• 极化表面积: 69.77 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.15
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 5