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

• ChemBase编号: 600112
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Nc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C17H22N6/c1-6-18-7-2-12(1)16-22-15-11-20-10-5-14(15)17(23-16)21-13-3-8-19-9-4-13/h1-2,6-7,13,19-20H,3-5,8-11H2,(H,21,22,23)
• InChIKey: QHHRNRXSWKZHSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.870382
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.204251
• LogD (pH = 7.4): -2.6251292
• Log P: 0.6885133
• 摩尔折射率: 102.6756 cm^3
• 极化性: 35.305817 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.4
• LOG S: -0.11
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3