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

• ChemBase编号: 400928
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2Cc3c(C2)cccc3)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-2-24-13-18-21-17-8-10-20-9-7-16(17)19(22-18)23-11-14-5-3-4-6-15(14)12-23/h3-6,20H,2,7-13H2,1H3
• InChIKey: YKOOEIXNLPFONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,3-dihydroisoindole
• 别名: 4-(1,3-dihydro-2H-isoindol-2-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): -0.38327765
• LogD (pH = 7.4): 0.8219539
• Log P: 2.8929482
• 摩尔折射率: 97.1928 cm^3
• 极化性: 36.436363 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: 1.7
• LOG S: -2.01
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4