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

• ChemBase编号: 442308
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N6/c1-16-14-17(2)28(26-16)13-7-12-27(3)22-19-10-11-23-15-20(19)24-21(25-22)18-8-5-4-6-9-18/h4-6,8-9,14,23H,7,10-13,15H2,1-3H3
• InChIKey: MHRDGQBFKOVGEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95416516
• LogD (pH = 7.4): 2.712603
• Log P: 3.509627
• 摩尔折射率: 136.5099 cm^3
• 极化性: 43.41652 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.34
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6