2-{4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}acetamide

• ChemBase编号: 325292
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCN(CC1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H24N6O2/c19-16(25)12-23-7-9-24(10-8-23)18-13-3-5-20-6-4-14(13)21-17(22-18)15-2-1-11-26-15/h1-2,11,20H,3-10,12H2,(H2,19,25)
• InChIKey: RZCMNNSXBJVVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}acetamide
• 别名: 2-{4-[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.71323
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0851705
• LogD (pH = 7.4): -1.3422256
• Log P: 0.7478494
• 摩尔折射率: 109.9581 cm^3
• 极化性: 37.902317 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.41
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4