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

• ChemBase编号: 378814
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc(n1c1cccnc1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H21N5/c1-15-5-6-17(23(15)16-4-2-7-19-10-16)12-21-8-3-9-22-14-20-11-18(22)13-21/h2,4-7,10-11,14H,3,8-9,12-13H2,1H3
• InChIKey: YSBFMBKFLDPFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-methyl-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 3-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-methylpyrrol-1-yl)pyridine
• 别名: 8-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7256849
• LogD (pH = 7.4): 1.1950412
• Log P: 1.4161663
• 摩尔折射率: 102.4614 cm^3
• 极化性: 35.52152 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 0.99
• LOG S: -1.28
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3