3-(4-methylphenyl)-3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-1-ol

• ChemBase编号: 765304
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c2c(ncn1)CCNCC2)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H24N4O/c1-13-2-4-14(5-3-13)16(8-11-23)22-18-15-6-9-19-10-7-17(15)20-12-21-18/h2-5,12,16,19,23H,6-11H2,1H3,(H,20,21,22)
• InChIKey: LUJALGGLHDFFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-1-ol
• IUPAC传统名: 3-(4-methylphenyl)-3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}propan-1-ol
• 别名: 3-(4-methylphenyl)-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.910266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4816773
• LogD (pH = 7.4): -0.38065344
• Log P: 1.7012124
• 摩尔折射率: 94.4461 cm^3
• 极化性: 35.18154 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -1.38
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5