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

• ChemBase编号: 816478
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c12n(cnc2)CCCN(C1)Cc1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C15H22N6/c1-12(2)19-15-17-6-13(7-18-15)9-20-4-3-5-21-11-16-8-14(21)10-20/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: UYYIRKOKYTZPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7315714
• LogD (pH = 7.4): 0.17722002
• Log P: 0.55419445
• 摩尔折射率: 85.8102 cm^3
• 极化性: 31.529222 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: 0.04
• LOG S: -1.62
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4