N4-[(2-phenylphenyl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 782932
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2c2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H21N5/c21-20-24-18-13-22-11-10-17(18)19(25-20)23-12-15-8-4-5-9-16(15)14-6-2-1-3-7-14/h1-9,22H,10-13H2,(H3,21,23,24,25)
• InChIKey: IHMZKJPEZRRXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-phenylphenyl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-phenylphenyl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-(biphenyl-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.33459
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67442733
• LogD (pH = 7.4): 2.4022431
• Log P: 3.0182388
• 摩尔折射率: 103.6602 cm^3
• 极化性: 39.49212 Å^3
• 极化表面积: 75.86 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: 3
• Log P: 3.13
• LOG S: -3.28
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4