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

• ChemBase编号: 816539
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c12n(nc(c1)CNc1cc(C3CC3)ncn1)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H30N6/c1-2-5-18(6-3-1)26-9-4-10-27-19(14-26)11-17(25-27)13-22-21-12-20(16-7-8-16)23-15-24-21/h11-12,15-16,18H,1-10,13-14H2,(H,22,23,24)
• InChIKey: AUKQYMQNDBGMOY-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)-6-cyclopropylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-cyclopropylpyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-cyclopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.714817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12957436
• LogD (pH = 7.4): 1.9905152
• Log P: 2.811046
• 摩尔折射率: 120.5449 cm^3
• 极化性: 41.032555 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.51
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5