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

• ChemBase编号: 817872
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1(nc(cn1)CNc1nc(nc2c1CCNCC2)CC)c1ccccc1
• Canonical SMILES: CCc1nc(NCc2cnn(n2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c1-2-18-23-17-9-11-20-10-8-16(17)19(24-18)21-12-14-13-22-26(25-14)15-6-4-3-5-7-15/h3-7,13,20H,2,8-12H2,1H3,(H,21,23,24)
• InChIKey: TUNKXSUIWHFHTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.207016
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.87255776
• LogD (pH = 7.4): 0.5221118
• Log P: 2.6594
• 摩尔折射率: 114.9157 cm^3
• 极化性: 38.90556 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.5
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5