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

• ChemBase编号: 442698
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1c(nc2c(c1NCc1ncccc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(nc1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H18N6/c1-2-8-21-14(5-1)11-22-18-15-6-9-20-12-16(15)23-17(24-18)13-4-3-7-19-10-13/h1-5,7-8,10,20H,6,9,11-12H2,(H,22,23,24)
• InChIKey: PDTTVOAUOVEDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.824934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8461378
• LogD (pH = 7.4): 0.9211645
• Log P: 1.7134902
• 摩尔折射率: 104.4527 cm^3
• 极化性: 35.83807 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -0.4
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4