3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-(4-methylphenyl)propan-1-ol

• ChemBase编号: 634235
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H26N4O/c1-13-3-5-15(6-4-13)17(9-12-24)23-19-16-7-10-20-11-8-18(16)21-14(2)22-19/h3-6,17,20,24H,7-12H2,1-2H3,(H,21,22,23)
• InChIKey: PPAYCMXNHLUXKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9110365
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0593592
• LogD (pH = 7.4): 0.1815287
• Log P: 2.3109825
• 摩尔折射率: 99.0705 cm^3
• 极化性: 36.94693 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: 1.34
• LOG S: -1.72
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5