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

• ChemBase编号: 471956
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C18H22N8/c1-3-26-12-21-24-16(26)11-25(2)18-14-6-9-20-10-15(14)22-17(23-18)13-4-7-19-8-5-13/h4-5,7-8,12,20H,3,6,9-11H2,1-2H3
• InChIKey: FZUTXLYHYIULKX-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-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6325312
• LogD (pH = 7.4): 0.12548845
• Log P: 0.91822547
• 摩尔折射率: 113.5099 cm^3
• 极化性: 38.106438 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: -0.24
• LOG S: -1.85
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5