3-{[methyl({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl})amino]methyl}phenol

• ChemBase编号: 482151
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(c1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C17H22N4O/c1-12-19-16-7-9-18-8-6-15(16)17(20-12)21(2)11-13-4-3-5-14(22)10-13/h3-5,10,18,22H,6-9,11H2,1-2H3
• InChIKey: WVZULBBSWROJGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.174762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.620497
• LogD (pH = 7.4): 0.62479883
• Log P: 1.9601871
• 摩尔折射率: 89.4171 cm^3
• 极化性: 33.32324 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: 2.06
• LOG S: -1.54
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3