2-{[7-(2-methoxy-6-methylbenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 785821
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(c1c(OC)cccc1C)N1CCc2c(ncnc2CC1)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)c1c(C)cccc1OC
• InChI: InChI=1S/C19H24N4O3/c1-13-4-3-5-16(26-2)17(13)19(25)23-9-6-14-15(7-10-23)21-12-22-18(14)20-8-11-24/h3-5,12,24H,6-11H2,1-2H3,(H,20,21,22)
• InChIKey: YFMGERUJQHYQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(2-methoxy-6-methylbenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[7-(2-methoxy-6-methylbenzoyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[7-(2-methoxy-6-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1081113
• LogD (pH = 7.4): 1.1627142
• Log P: 1.1634579
• 摩尔折射率: 101.9975 cm^3
• 极化性: 37.344204 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5