2-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}-N-methylethane-1-sulfonamide

• ChemBase编号: 761108
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(CCNc1nc(nc2c1CCNCC2)c1occc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C15H21N5O3S/c1-16-24(21,22)10-8-18-14-11-4-6-17-7-5-12(11)19-15(20-14)13-3-2-9-23-13/h2-3,9,16-17H,4-8,10H2,1H3,(H,18,19,20)
• InChIKey: AAPXMWOLZLSFLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.612497
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9146638
• LogD (pH = 7.4): -1.7181463
• Log P: 0.36356345
• 摩尔折射率: 102.8848 cm^3
• 极化性: 35.71788 Å^3
• 极化表面积: 109.15 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: 6
• 质子供体: 3
• Log P: -1.1
• LOG S: -1.12
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5