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

• ChemBase编号: 505864
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(nc2c(c1NCCc1ncnn1C)CCNCC2)c1ncccc1
• Canonical SMILES: Cn1ncnc1CCNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C18H22N8/c1-26-16(22-12-23-26)7-11-21-17-13-5-9-19-10-6-14(13)24-18(25-17)15-4-2-3-8-20-15/h2-4,8,12,19H,5-7,9-11H2,1H3,(H,21,24,25)
• InChIKey: QGUOBPFCDZRXPC-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-(pyridin-2-yl)-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-(pyridin-2-yl)-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-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9412943
• LogD (pH = 7.4): -0.7511063
• Log P: 1.3399127
• 摩尔折射率: 123.5631 cm^3
• 极化性: 37.953423 Å^3
• 极化表面积: 93.44 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: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -1.52
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5