N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 337714
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c(nc2c(c1NCc1n[nH]c(c1)COC)CCNC2)N(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C15H23N7O/c1-22(2)15-18-13-8-16-5-4-12(13)14(19-15)17-7-10-6-11(9-23-3)21-20-10/h6,16H,4-5,7-9H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: CHEXVSJMLHNSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.779589
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8410345
• LogD (pH = 7.4): -0.11648671
• Log P: 0.48941708
• 摩尔折射率: 92.862 cm^3
• 极化性: 33.371326 Å^3
• 极化表面积: 90.99 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: 5
• 质子供体: 3
• Log P: 0.5
• LOG S: -0.93
• 极化表面积: 90.99 Å^2
• 可自由旋转的化学键: 6