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

• ChemBase编号: 825113
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(c2c(nc(n1)C)CCN(S(=O)(=O)C)CC2)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(C)nc2c1CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-12-17-15-6-9-20(24(2,22)23)8-5-14(15)16(18-12)19-7-3-4-13(10-19)11-21/h13,21H,3-11H2,1-2H3
• InChIKey: QOKVEHOMLDCYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{7-methanesulfonyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{7-methanesulfonyl-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)methanol
• 别名: {1-[2-methyl-7-(methylsulfonyl)-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: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10504062
• LogD (pH = 7.4): 0.4473361
• Log P: 0.45404586
• 摩尔折射率: 94.434 cm^3
• 极化性: 36.222878 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.26
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2