4-{2-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-oxazepane

• ChemBase编号: 838532
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1c(nc[nH]1)C)CC2)N1CCCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCCC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H28N6O/c1-14-18(21-13-20-14)12-24-7-4-16-17(5-8-24)22-15(2)23-19(16)25-6-3-10-26-11-9-25/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: ADAGDGMXZODWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1103969
• LogD (pH = 7.4): 0.44442382
• Log P: 1.0941318
• 摩尔折射率: 104.0946 cm^3
• 极化性: 38.63677 Å^3
• 极化表面积: 70.17 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.27
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3