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

• ChemBase编号: 717181
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: c12n(nc(c1)CN(Cc1ncncc1)C)CCCN(C2)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCn2c(C1)cc(n2)CN(Cc1ccncn1)C
• InChI: InChI=1S/C21H33N7/c1-3-26-11-6-20(7-12-26)27-9-4-10-28-21(16-27)13-19(24-28)15-25(2)14-18-5-8-22-17-23-18/h5,8,13,17,20H,3-4,6-7,9-12,14-16H2,1-2H3
• InChIKey: JSSVSMVQVKAGPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6776977
• LogD (pH = 7.4): -1.5568243
• Log P: 0.43985593
• 摩尔折射率: 125.2529 cm^3
• 极化性: 43.75923 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.58
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6