N-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 612049
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(c(cc1C)CN1Cc2n(cnc2)CCC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H23N5O/c1-12-7-15(13(2)21(12)18-14(3)22)9-19-5-4-6-20-11-17-8-16(20)10-19/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,22)
• InChIKey: TUDRNEBTSAAOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethylpyrrol-1-yl)acetamide
• 别名: N-[3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-2,5-dimethyl-1H-pyrrol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.825458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1779478
• LogD (pH = 7.4): -0.6783871
• Log P: -0.22680826
• 摩尔折射率: 89.1735 cm^3
• 极化性: 32.77463 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.29
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 3