1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 553622
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N1CC=CCC1
• Canonical SMILES: CCOCc1nc(N2CCC=CC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H24N4O/c1-2-21-12-15-18-14-7-9-17-8-6-13(14)16(19-15)20-10-4-3-5-11-20/h3-4,17H,2,5-12H2,1H3
• InChIKey: GUSLJDNSSJXBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3,6-dihydro-2H-pyridine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-2-(ethoxymethyl)-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: 1
• LogD (pH = 5.5): -1.2241879
• LogD (pH = 7.4): -0.019935554
• Log P: 2.0523334
• 摩尔折射率: 87.1302 cm^3
• 极化性: 32.131195 Å^3
• 极化表面积: 50.28 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: 1.15
• LOG S: -1.28
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4