N-[1-(4-tert-butylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 750572
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c2c(ncn1)CNCC2)NC(c1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)C(C)(C)C)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C19H26N4/c1-13(14-5-7-15(8-6-14)19(2,3)4)23-18-16-9-10-20-11-17(16)21-12-22-18/h5-8,12-13,20H,9-11H2,1-4H3,(H,21,22,23)
• InChIKey: KNSFPELHRGZROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(4-tert-butylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(4-tert-butylphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.3558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1966223
• LogD (pH = 7.4): 2.9127364
• Log P: 3.4827847
• 摩尔折射率: 96.9623 cm^3
• 极化性: 36.497593 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.27
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4