1-[2-methyl-7-(6-methylpyridazin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol

• ChemBase编号: 690096
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CCN(c1nnc(cc1)C)CC2)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc(C)nc2c1CCN(CC2)c1ccc(nn1)C
• InChI: InChI=1S/C19H26N6O/c1-13-5-6-18(23-22-13)24-10-7-16-17(8-11-24)20-14(2)21-19(16)25-9-3-4-15(26)12-25/h5-6,15,26H,3-4,7-12H2,1-2H3
• InChIKey: DFIAHDWRDUWPJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869813
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0107381
• LogD (pH = 7.4): 1.8618798
• Log P: 1.8950804
• 摩尔折射率: 104.7317 cm^3
• 极化性: 37.745743 Å^3
• 极化表面积: 78.27 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: 0.23
• LOG S: -3.29
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 2