1-(2-{[(2-methyl-6-propylpyrimidin-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 765032
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CCC)C)CCCN(C2)C(=O)C
• Canonical SMILES: CCCc1cc(NCc2nn3c(c2)CN(CCC3)C(=O)C)nc(n1)C
• InChI: InChI=1S/C18H26N6O/c1-4-6-15-10-18(21-13(2)20-15)19-11-16-9-17-12-23(14(3)25)7-5-8-24(17)22-16/h9-10H,4-8,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: XSMWREQXYFZHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-methyl-6-propylpyrimidin-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(2-methyl-6-propylpyrimidin-4-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methyl-6-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.075272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10358434
• LogD (pH = 7.4): 1.1426402
• Log P: 1.2555408
• 摩尔折射率: 110.255 cm^3
• 极化性: 36.663048 Å^3
• 极化表面积: 75.94 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: 1.32
• LOG S: -2.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5