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

• ChemBase编号: 597253
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(N2Cc3c(CC2)cccc3)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CCc3c(C2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H26N4O/c1-2-25-14-19-22-18-8-11-21-10-7-17(18)20(23-19)24-12-9-15-5-3-4-6-16(15)13-24/h3-6,21H,2,7-14H2,1H3
• InChIKey: GOXLSAUKDRKVBX-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]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-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): -0.109237805
• LogD (pH = 7.4): 1.0951288
• Log P: 3.1672478
• 摩尔折射率: 101.9478 cm^3
• 极化性: 38.20483 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: 2.23
• LOG S: -2.56
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4