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

• ChemBase编号: 334670
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H25N5O2/c1-20-19(25)13-4-2-10-24(12-13)18-14-6-8-21-9-7-15(14)22-17(23-18)16-5-3-11-26-16/h3,5,11,13,21H,2,4,6-10,12H2,1H3,(H,20,25)
• InChIKey: UGXJIMNSPTUFQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.390617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4412888
• LogD (pH = 7.4): -0.24065934
• Log P: 1.835856
• 摩尔折射率: 110.948 cm^3
• 极化性: 38.212055 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.67
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3