4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 558426
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c1(nc(nc2c1CCNC2)N)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)c1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C17H24N8/c1-11-9-12(2)21-17(20-11)25-7-5-24(6-8-25)15-13-3-4-19-10-14(13)22-16(18)23-15/h9,19H,3-8,10H2,1-2H3,(H2,18,22,23)
• InChIKey: WCWZUWROMAIVDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.318727
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4102209
• LogD (pH = 7.4): 0.42596546
• Log P: 1.038062
• 摩尔折射率: 100.4881 cm^3
• 极化性: 36.17717 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 2
• 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: -1.31
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 2