2-(ethoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine

• ChemBase编号: 653771
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(N2Cc3c(scc3)CC2)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H24N4OS/c1-2-23-12-17-20-15-4-8-19-7-3-14(15)18(21-17)22-9-5-16-13(11-22)6-10-24-16/h6,10,19H,2-5,7-9,11-12H2,1H3
• InChIKey: VAIWGHQPVJHXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• IUPAC传统名: 2-(ethoxymethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• 别名: 4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-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): -0.19813721
• LogD (pH = 7.4): 1.0062394
• Log P: 3.0783453
• 摩尔折射率: 98.9481 cm^3
• 极化性: 36.858627 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: 1.9
• LOG S: -2.33
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4