N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 653496
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(C(Nc2c3c(ncn2)CNCC3)C(C)C)n(ccn1)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C15H22N6/c1-10(2)13(15-17-6-7-21(15)3)20-14-11-4-5-16-8-12(11)18-9-19-14/h6-7,9-10,13,16H,4-5,8H2,1-3H3,(H,18,19,20)
• InChIKey: UDIDDDNTFLXOSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.170256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6361115
• LogD (pH = 7.4): 0.57157767
• Log P: 1.1557854
• 摩尔折射率: 84.5456 cm^3
• 极化性: 31.449093 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -1.86
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4