methyl[(3-methylpyridin-4-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 519537
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1n2c(cc1CN(Cc1c(cncc1)C)C)CNCCC2
• Canonical SMILES: CN(Cc1ccncc1C)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H23N5/c1-13-9-18-6-4-14(13)11-20(2)12-15-8-16-10-17-5-3-7-21(16)19-15/h4,6,8-9,17H,3,5,7,10-12H2,1-2H3
• InChIKey: SDHQNYCXOUSYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-1-(3-methyl-4-pyridinyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2459297
• LogD (pH = 7.4): -0.5163876
• Log P: 0.81098133
• 摩尔折射率: 96.5007 cm^3
• 极化性: 32.72669 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 0.3
• LOG S: 0.55
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4