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

• ChemBase编号: 684690
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c12n(nc(c1)CNc1nc(cc(n1)C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-15-11-16(2)23-20(22-15)21-13-17-12-19-14-25(9-6-10-26(19)24-17)18-7-4-3-5-8-18/h11-12,18H,3-10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: YGJUUPWPAYWFQG-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)-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,6-dimethylpyrimidin-2-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.174239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4920762
• LogD (pH = 7.4): 1.431053
• Log P: 2.2469482
• 摩尔折射率: 117.3697 cm^3
• 极化性: 39.84704 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.89
• LOG S: -3.25
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4