2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 735446
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)NC(c1nccs1)C
• Canonical SMILES: CC(c1nccs1)Nc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-13(19-21-11-12-25-19)22-18-15-7-9-20-10-8-16(15)23-17(24-18)14-5-3-2-4-6-14/h2-6,11-13,20H,7-10H2,1H3,(H,22,23,24)
• InChIKey: JQKIDBOQEPTRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.973629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19084504
• LogD (pH = 7.4): 1.3746456
• Log P: 3.4877515
• 摩尔折射率: 113.0174 cm^3
• 极化性: 39.005726 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.64
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4