methyl 3-(2,6-dimethylpyrimidine-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 703397
• 分子式: C25H33N5O5
• 平均质量: 483.56002
• 单一同位素质量: 483.24816918
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nc(nc(c1)C)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C25H33N5O5/c1-17-15-19(27-18(2)26-17)24(32)29-10-7-20-23(25(33)34-3)21(16-22(31)30(20)12-11-29)35-14-13-28-8-5-4-6-9-28/h15-16H,4-14H2,1-3H3
• InChIKey: XKTKXNXRSTVYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,6-dimethylpyrimidine-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,6-dimethylpyrimidine-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.3090384
• LogD (pH = 7.4): -0.595587
• Log P: 0.8510377
• 摩尔折射率: 132.9508 cm^3
• 极化性: 49.645515 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.12
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 6