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

• ChemBase编号: 445765
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNc1nc(nc(c1C)C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Cc1nc(NCc2cc3n(n2)CCCN(C3)C(=O)C2CCC2)c(c(n1)C)C
• InChI: InChI=1S/C20H28N6O/c1-13-14(2)22-15(3)23-19(13)21-11-17-10-18-12-25(8-5-9-26(18)24-17)20(27)16-6-4-7-16/h10,16H,4-9,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: NDPXOKGMPVRCBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.665918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49056292
• LogD (pH = 7.4): 1.715286
• Log P: 1.821575
• 摩尔折射率: 118.0685 cm^3
• 极化性: 39.541073 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4