4-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

• ChemBase编号: 687858
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c2c(ncn1)CCN(Cc1sccc1)CC2)N1CCCOCC1
• Canonical SMILES: O1CCCN(CC1)c1ncnc2c1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C18H24N4OS/c1-3-15(24-12-1)13-21-7-4-16-17(5-8-21)19-14-20-18(16)22-6-2-10-23-11-9-22/h1,3,12,14H,2,4-11,13H2
• InChIKey: JMNDYHKWPCIWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC传统名: 4-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• 别名: 4-(1,4-oxazepan-4-yl)-7-(2-thienylmethyl)-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): -0.48153138
• LogD (pH = 7.4): 1.2360861
• Log P: 2.5308206
• 摩尔折射率: 98.9363 cm^3
• 极化性: 36.94395 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.0
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3