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

• ChemBase编号: 691581
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N(CC(c1ccccc1)O)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N(CC(c1ccccc1)O)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-18-10-12-24(15(2)25)11-9-17(18)20(22-14)23(3)13-19(26)16-7-5-4-6-8-16/h4-8,19,26H,9-13H2,1-3H3
• InChIKey: KEIWYERTORKSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 2-[(7-acetyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.095492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7535073
• LogD (pH = 7.4): 2.0981607
• Log P: 2.1049442
• 摩尔折射率: 102.9646 cm^3
• 极化性: 38.698433 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.49
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4