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

• ChemBase编号: 592360
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)N(C)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H23N7S/c1-24(2)18-20-15-10-19-7-6-13(15)17(21-18)25(3)11-12-9-14(23-22-12)16-5-4-8-26-16/h4-5,8-9,19H,6-7,10-11H2,1-3H3,(H,22,23)
• InChIKey: NNFOXJGTRICZCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.686643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6527253
• LogD (pH = 7.4): 2.3762267
• Log P: 2.9776578
• 摩尔折射率: 107.706 cm^3
• 极化性: 40.43406 Å^3
• 极化表面积: 72.97 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: 2
• Log P: 2.9
• LOG S: -3.36
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5