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

• ChemBase编号: 699600
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(n[nH]c1CCNc1nc(nc2c1CCNCC2)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCCc2[nH]nc(n2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c1-13-22-16-8-11-20-10-7-15(16)19(23-13)21-12-9-17-24-18(26-25-17)14-5-3-2-4-6-14/h2-6,20H,7-12H2,1H3,(H,21,22,23)(H,24,25,26)
• InChIKey: DXQJOKKSCIUGBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.357193
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.63025737
• LogD (pH = 7.4): 0.6202717
• Log P: 2.4439967
• 摩尔折射率: 115.5004 cm^3
• 极化性: 38.843086 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 1.91
• LOG S: -2.37
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5