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

• ChemBase编号: 772921
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CNC(=O)c1nc(nc(c1)C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1cc2n(n1)CCCN(C2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-15-11-20(24-16(2)23-15)21(28)22-13-17-12-19-14-26(9-6-10-27(19)25-17)18-7-4-3-5-8-18/h11-12,18H,3-10,13-14H2,1-2H3,(H,22,28)
• InChIKey: CIOWVZQCRHXDDT-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)-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81459254
• LogD (pH = 7.4): 0.9733369
• Log P: 1.7871411
• 摩尔折射率: 120.8659 cm^3
• 极化性: 41.55533 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: 2.24
• LOG S: -3.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4