2-(furan-2-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 704384
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(nc2c(c1NCCc1nccs1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1nccs1)c1ccco1
• InChI: InChI=1S/C17H19N5OS/c1-2-14(23-10-1)17-21-13-4-7-18-6-3-12(13)16(22-17)20-8-5-15-19-9-11-24-15/h1-2,9-11,18H,3-8H2,(H,20,21,22)
• InChIKey: YAYJRPICANLCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0714986
• LogD (pH = 7.4): 0.12755547
• Log P: 2.2096322
• 摩尔折射率: 105.6138 cm^3
• 极化性: 35.81635 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.5
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5