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

• ChemBase编号: 761251
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c12n(nc(c1)CN(CCc1ncccc1)C)CCCN(C2)CC1OCCCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)CC1CCCCO1)CCc1ccccn1
• InChI: InChI=1S/C22H33N5O/c1-25(13-9-19-7-2-4-10-23-19)16-20-15-21-17-26(11-6-12-27(21)24-20)18-22-8-3-5-14-28-22/h2,4,7,10,15,22H,3,5-6,8-9,11-14,16-18H2,1H3
• InChIKey: UWPYMLVBZUZXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8907793
• LogD (pH = 7.4): 1.1526722
• Log P: 1.8622502
• 摩尔折射率: 123.7871 cm^3
• 极化性: 43.740955 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -0.65
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7