4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 640154
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)Cc2n(cnc2)CCC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCCn2c(C1)cnc2)C(C)C
• InChI: InChI=1S/C15H20N6O/c1-10(2)12-6-13(19-15(16)18-12)14(22)20-4-3-5-21-9-17-7-11(21)8-20/h6-7,9-10H,3-5,8H2,1-2H3,(H2,16,18,19)
• InChIKey: FGVPPADLBGHCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-6-isopropylpyrimidin-2-amine
• 别名: 4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.130175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12089881
• LogD (pH = 7.4): 0.5639728
• Log P: 0.5964456
• 摩尔折射率: 84.8994 cm^3
• 极化性: 31.037575 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.72
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 2