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

• ChemBase编号: 781291
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(nc2c(c1NCCn1nnc(c1)C)CCNC2)c1ccccc1
• Canonical SMILES: Cc1nnn(c1)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H21N7/c1-13-12-25(24-23-13)10-9-20-18-15-7-8-19-11-16(15)21-17(22-18)14-5-3-2-4-6-14/h2-6,12,19H,7-11H2,1H3,(H,20,21,22)
• InChIKey: AFIGEUNJLQQFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.681635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42556912
• LogD (pH = 7.4): 1.3299153
• Log P: 2.1308963
• 摩尔折射率: 120.617 cm^3
• 极化性: 37.082138 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: 0.74
• LOG S: -1.27
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5