N4-[1-(2,6-dimethylphenoxy)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 319301
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(nc2c1CCNC2)N)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1CCNC2)COc1c(C)cccc1C
• InChI: InChI=1S/C18H25N5O/c1-11-5-4-6-12(2)16(11)24-10-13(3)21-17-14-7-8-20-9-15(14)22-18(19)23-17/h4-6,13,20H,7-10H2,1-3H3,(H3,19,21,22,23)
• InChIKey: DJERMENRYNCZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(2,6-dimethylphenoxy)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(2,6-dimethylphenoxy)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[2-(2,6-dimethylphenoxy)-1-methylethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.325068
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.39050037
• LogD (pH = 7.4): 2.1182399
• Log P: 2.7340078
• 摩尔折射率: 98.9648 cm^3
• 极化性: 36.380737 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.83
• LOG S: -3.0
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5