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

• ChemBase编号: 425590
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC1CC1)CC2)N1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CC=CC1)CC1CC1
• InChI: InChI=1S/C19H28N4O/c1-2-24-14-18-20-17-8-12-22(13-15-5-6-15)11-7-16(17)19(21-18)23-9-3-4-10-23/h3-4,15H,2,5-14H2,1H3
• InChIKey: CZFXMRAFBRTCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclopropylmethyl)-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-[7-(cyclopropylmethyl)-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydropyrrole
• 别名: 7-(cyclopropylmethyl)-4-(2,5-dihydro-1H-pyrrol-1-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: 0
• LogD (pH = 5.5): -0.15453732
• LogD (pH = 7.4): 1.5839981
• Log P: 2.939449
• 摩尔折射率: 99.6119 cm^3
• 极化性: 36.927525 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.61
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6