5-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase编号: 398462
• 分子式: C15H18N4S
• 平均质量: 286.39522
• 单一同位素质量: 286.1252176
• SMILES: c1(N2Cc3c(scc3)CC2)c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H18N4S/c1-5-16-6-2-13-12(1)15(18-10-17-13)19-7-3-14-11(9-19)4-8-20-14/h4,8,10,16H,1-3,5-7,9H2
• InChIKey: XVGMICLMNWYNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC传统名: 5-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4H,6H,7H-thieno[3,2-c]pyridine
• 别名: 4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8341894
• LogD (pH = 7.4): 0.2690658
• Log P: 2.346202
• 摩尔折射率: 83.1217 cm^3
• 极化性: 30.64022 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.35
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1