2-(furan-2-yl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 398425
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC1CCSC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NC1CSCC1)c1ccco1
• InChI: InChI=1S/C16H20N4OS/c1-2-14(21-8-1)16-19-13-4-7-17-6-3-12(13)15(20-16)18-11-5-9-22-10-11/h1-2,8,11,17H,3-7,9-10H2,(H,18,19,20)
• InChIKey: MIPXHPSTVZITNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-(tetrahydro-3-thienyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.331762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1443877
• LogD (pH = 7.4): 0.05262815
• Log P: 2.1337082
• 摩尔折射率: 101.5081 cm^3
• 极化性: 34.533627 Å^3
• 极化表面积: 62.98 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: 2
• Log P: 0.51
• LOG S: -0.94
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 3