4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine

• ChemBase编号: 719483
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C16H20N4OS/c1-2-14(21-9-1)15-18-13-4-6-17-5-3-12(13)16(19-15)20-7-10-22-11-8-20/h1-2,9,17H,3-8,10-11H2
• InChIKey: LDMVJAOYWGODAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC传统名: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• 别名: 2-(2-furyl)-4-thiomorpholin-4-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): -0.7773059
• LogD (pH = 7.4): 0.4234863
• Log P: 2.4997942
• 摩尔折射率: 101.3613 cm^3
• 极化性: 34.533546 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.92
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2