N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 536216
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1(nc(cc1C)C)CC(Nc1c2c(ncn1)CNCC2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C15H22N6/c1-10-6-12(3)21(20-10)8-11(2)19-15-13-4-5-16-7-14(13)17-9-18-15/h6,9,11,16H,4-5,7-8H2,1-3H3,(H,17,18,19)
• InChIKey: XMVWBYRSJRTATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.958685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5161186
• LogD (pH = 7.4): 0.20305517
• Log P: 0.77376777
• 摩尔折射率: 96.4174 cm^3
• 极化性: 31.287687 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: 0.95
• LOG S: -1.09
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4