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

• ChemBase编号: 763716
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(c1nc(nc2c1CCNCC2)c1ccccn1)C
• InChI: InChI=1S/C19H24N8/c1-3-27-13-22-25-17(27)12-26(2)19-14-7-10-20-11-8-15(14)23-18(24-19)16-6-4-5-9-21-16/h4-6,9,13,20H,3,7-8,10-12H2,1-2H3
• InChIKey: OESVCUWYZWXOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-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: 1
• LogD (pH = 5.5): -1.7831185
• LogD (pH = 7.4): -0.58852583
• Log P: 1.4961189
• 摩尔折射率: 117.8373 cm^3
• 极化性: 39.87974 Å^3
• 极化表面积: 84.65 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: 1
• Log P: 0.32
• LOG S: -2.43
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5