(2R)-2-hydroxy-1-{4-[(2-hydroxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-phenylethan-1-one

• ChemBase编号: 561955
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCO)[C@@H](c1ccccc1)O
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C18H22N4O3/c23-11-8-19-17-14-6-9-22(10-7-15(14)20-12-21-17)18(25)16(24)13-4-2-1-3-5-13/h1-5,12,16,23-24H,6-11H2,(H,19,20,21)/t16-/m1/s1
• InChIKey: QVSVGMIDSOVUKI-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-1-{4-[(2-hydroxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-hydroxy-1-{4-[(2-hydroxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-phenylethanone
• 别名: (1R)-2-{4-[(2-hydroxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.4511
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.017367411
• LogD (pH = 7.4): 0.07196721
• Log P: 0.0727147
• 摩尔折射率: 95.8827 cm^3
• 极化性: 35.73275 Å^3
• 极化表面积: 98.58 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: 3
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5