9-methoxy-10-(4-methylpiperazine-1-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 398670
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1nc(cs1)c1ccccc1)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCN(CC1)C)CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H31N5O3S/c1-28-10-13-30(14-11-28)26(33)25-21-8-9-29(12-15-31(21)24(32)16-22(25)34-2)17-23-27-20(18-35-23)19-6-4-3-5-7-19/h3-7,16,18H,8-15,17H2,1-2H3
• InChIKey: WNZJOFZXIJPFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(4-methylpiperazine-1-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-(4-methylpiperazine-1-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-10-[(4-methyl-1-piperazinyl)carbonyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4192456
• LogD (pH = 7.4): 0.91619
• Log P: 1.1187868
• 摩尔折射率: 139.1486 cm^3
• 极化性: 53.849655 Å^3
• 极化表面积: 69.22 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: 0
• Log P: 2.07
• LOG S: -1.89
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4