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

• ChemBase编号: 616099
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc2c(c1NCCc1ncnn1C)CCNCC2)c1ccccc1
• Canonical SMILES: Cn1ncnc1CCNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H23N7/c1-26-17(22-13-23-26)9-12-21-19-15-7-10-20-11-8-16(15)24-18(25-19)14-5-3-2-4-6-14/h2-6,13,20H,7-12H2,1H3,(H,21,24,25)
• InChIKey: QRJMSVBAUPVZIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1136587
• LogD (pH = 7.4): 0.07106816
• Log P: 2.1865666
• 摩尔折射率: 126.092 cm^3
• 极化性: 38.839222 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: 0.45
• LOG S: -1.12
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5