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

• ChemBase编号: 753183
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CN(Cc1cnccc1)C)CCCN(C2)C1CCOCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C20H29N5O/c1-23(14-17-4-2-7-21-13-17)15-18-12-20-16-24(8-3-9-25(20)22-18)19-5-10-26-11-6-19/h2,4,7,12-13,19H,3,5-6,8-11,14-16H2,1H3
• InChIKey: MOLDLWAEVAALGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7676547
• LogD (pH = 7.4): -0.09837308
• Log P: 0.641794
• 摩尔折射率: 115.2297 cm^3
• 极化性: 40.12897 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.29
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5