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

• ChemBase编号: 685788
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)C1CCOCC1)N1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CC=CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-25-15-19-21-18-6-12-23(16-7-13-26-14-8-16)11-5-17(18)20(22-19)24-9-3-4-10-24/h3-4,16H,2,5-15H2,1H3
• InChIKey: YSVPUSJGYQNBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethoxymethyl)-7-(oxan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-[2-(ethoxymethyl)-7-(oxan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydropyrrole
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-7-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0740284
• LogD (pH = 7.4): 0.6332942
• Log P: 2.1002195
• 摩尔折射率: 106.1454 cm^3
• 极化性: 39.46399 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.64
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5