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

• ChemBase编号: 723752
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CN(Cc1cnccc1)C)CCCN(C(=O)N1CCCC1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C(=O)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N6O/c1-23(14-17-6-4-7-21-13-17)15-18-12-19-16-25(10-5-11-26(19)22-18)20(27)24-8-2-3-9-24/h4,6-7,12-13H,2-3,5,8-11,14-16H2,1H3
• InChIKey: ZHXYYZOADIVWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl){[5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl){[5-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: N-methyl-1-(3-pyridinyl)-N-{[5-(1-pyrrolidinylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56852216
• LogD (pH = 7.4): 0.38089496
• Log P: 0.42710632
• 摩尔折射率: 117.0365 cm^3
• 极化性: 40.335403 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.69
• LOG S: -1.18
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4