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

• ChemBase编号: 388120
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12n(nc(c1)CN(Cc1cnccc1)C)CCCN(C2)Cc1n(ccn1)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C20H27N7/c1-24(13-17-5-3-6-21-12-17)14-18-11-19-15-26(8-4-9-27(19)23-18)16-20-22-7-10-25(20)2/h3,5-7,10-12H,4,8-9,13-16H2,1-2H3
• InChIKey: OSFHVGRHKIZOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7147228
• LogD (pH = 7.4): 0.43716562
• Log P: 0.58345354
• 摩尔折射率: 118.5453 cm^3
• 极化性: 40.966988 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.0
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6