N-{1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 507244
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H23N5O2/c1-12(24)20-13-6-9-23(11-13)18-14-4-7-19-8-5-15(14)21-17(22-18)16-3-2-10-25-16/h2-3,10,13,19H,4-9,11H2,1H3,(H,20,24)
• InChIKey: JPJAMGQAOUTWNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.1
• LOG S: -2.91
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 105.9614 cm^3
• 极化性: 36.37357 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.25883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0502625
• LogD (pH = 7.4): -0.84947246
• Log P: 1.2268386