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

• ChemBase编号: 466898
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc(nc2c1CCNC2)N)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2ccccc2C)c2c(n1)CNCC2
• InChI: InChI=1S/C19H25N5/c1-13-5-2-3-7-15(13)14-6-4-10-24(12-14)18-16-8-9-21-11-17(16)22-19(20)23-18/h2-3,5,7,14,21H,4,6,8-12H2,1H3,(H2,20,22,23)
• InChIKey: PKNNPNYHRPOPAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.321323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.806739
• LogD (pH = 7.4): 2.5332515
• Log P: 3.1443706
• 摩尔折射率: 99.896 cm^3
• 极化性: 36.818275 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.67
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2