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

• ChemBase编号: 732036
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)C(C)C)CCNC2)c1ncccc1
• Canonical SMILES: CC(n1cnnc1CCNc1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C19H24N8/c1-13(2)27-12-23-26-17(27)7-10-22-18-14-6-9-20-11-16(14)24-19(25-18)15-5-3-4-8-21-15/h3-5,8,12-13,20H,6-7,9-11H2,1-2H3,(H,22,24,25)
• InChIKey: LRXRUNGWMZPKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.739374
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2721165
• LogD (pH = 7.4): 0.48340768
• Log P: 1.2608219
• 摩尔折射率: 118.0213 cm^3
• 极化性: 39.880066 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.03
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6