1-[2-phenyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 820050
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(nc2c1CCN(C(=O)C)CC2)c1ccccc1)N1CC=CCC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N1CCC=CC1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-16(26)24-14-10-18-19(11-15-24)22-20(17-8-4-2-5-9-17)23-21(18)25-12-6-3-7-13-25/h2-6,8-9H,7,10-15H2,1H3
• InChIKey: KZVGIXOPQZRQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.429435
• LogD (pH = 7.4): 3.495579
• Log P: 3.4964914
• 摩尔折射率: 116.2808 cm^3
• 极化性: 39.719902 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2