4-[2-(furan-2-yl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine-1-carboxamide

• ChemBase编号: 644328
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(nc2c1CCN(CC2)C)c1occc1)N1CCN(C(=O)N)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCN(CC1)C(=O)N)c1ccco1
• InChI: InChI=1S/C18H24N6O2/c1-22-6-4-13-14(5-7-22)20-16(15-3-2-12-26-15)21-17(13)23-8-10-24(11-9-23)18(19)25/h2-3,12H,4-11H2,1H3,(H2,19,25)
• InChIKey: ZDDMETRBCMDPCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3694488
• LogD (pH = 7.4): 0.4178789
• Log P: 1.4661236
• 摩尔折射率: 110.2939 cm^3
• 极化性: 37.51917 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.27
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 2