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

• ChemBase编号: 684936
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCc1cc2c(non2)cc1
• Canonical SMILES: c1ccc(nc1)c1nc(NCc2ccc3c(c2)non3)c2c(n1)CNCC2
• InChI: InChI=1S/C19H17N7O/c1-2-7-21-15(3-1)19-23-17-11-20-8-6-13(17)18(24-19)22-10-12-4-5-14-16(9-12)26-27-25-14/h1-5,7,9,20H,6,8,10-11H2,(H,22,23,24)
• InChIKey: KDBNAAXRDVFYMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.783712
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.16562964
• LogD (pH = 7.4): 1.9204087
• Log P: 2.696802
• 摩尔折射率: 112.8366 cm^3
• 极化性: 39.377686 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.49
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4