4-[2-(methylamino)pyrimidine-5-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 703321
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N1(C(=O)c2cnc(nc2)NC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c1-21-20-23-10-16(11-24-20)19(27)25-5-6-28-18-15(12-25)7-14(8-17(18)26)13-3-2-4-22-9-13/h2-4,7-11,26H,5-6,12H2,1H3,(H,21,23,24)
• InChIKey: MFOQFYLNVMQETI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylamino)pyrimidine-5-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[2-(methylamino)pyrimidine-5-carbonyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9610585
• LogD (pH = 7.4): 1.017036
• Log P: 1.0205566
• 摩尔折射率: 105.8009 cm^3
• 极化性: 40.07207 Å^3
• 极化表面积: 100.47 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.7
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 3