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

• ChemBase编号: 328098
• 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)C1CCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C20H30N6/c1-3-8-25-9-5-10-26-18(14-25)12-17(24-26)13-21-20-22-15(2)11-19(23-20)16-6-4-7-16/h11-12,16H,3-10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: WBZFUCLCJKQPQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4584681
• LogD (pH = 7.4): 1.3557533
• Log P: 2.551373
• 摩尔折射率: 117.6283 cm^3
• 极化性: 39.84582 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6