1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 821038
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)Cc1cnccc1)CC2)N1CC=CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CC=CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-15-22-18-7-12-24(19(26)13-16-5-4-8-21-14-16)11-6-17(18)20(23-15)25-9-2-3-10-25/h2-5,8,14H,6-7,9-13H2,1H3
• InChIKey: NCNLPVIWJPADEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,5-dihydropyrrol-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(pyridin-3-yl)ethanone
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-7-(pyridin-3-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5543454
• LogD (pH = 7.4): 1.9442381
• Log P: 1.9512025
• 摩尔折射率: 103.3041 cm^3
• 极化性: 38.052914 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.1
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3