N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 507611
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncnc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cncnc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-15-19(12-21-14-23-15)20(27)22-11-16-10-18-13-25(8-5-9-26(18)24-16)17-6-3-2-4-7-17/h10,12,14,17H,2-9,11,13H2,1H3,(H,22,27)
• InChIKey: IQXIJGCSJWQUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyrimidine-5-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.052275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5485224
• LogD (pH = 7.4): 0.22473453
• Log P: 1.0383303
• 摩尔折射率: 116.6135 cm^3
• 极化性: 39.788696 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4