(3-methyl-1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 541516
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-21(15-26)10-5-13-25(14-21)20-17-8-11-22-12-9-18(17)23-19(24-20)16-6-3-2-4-7-16/h2-4,6-7,22,26H,5,8-15H2,1H3
• InChIKey: GPYLOKGVRCXIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methyl-1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (3-methyl-1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methanol
• 别名: [3-methyl-1-(2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.078998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18722346
• LogD (pH = 7.4): 1.3724217
• Log P: 3.482373
• 摩尔折射率: 116.3967 cm^3
• 极化性: 40.74799 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.37
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3