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

• ChemBase编号: 793150
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(nc(nc2c1CCNC2)N)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C14H21N7/c1-8(5-10-6-9(2)20-21-10)17-13-11-3-4-16-7-12(11)18-14(15)19-13/h6,8,16H,3-5,7H2,1-2H3,(H,20,21)(H3,15,17,18,19)
• InChIKey: KVEBGYSTZALLMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184088
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.1444664
• LogD (pH = 7.4): -0.41335565
• Log P: 0.20310357
• 摩尔折射率: 85.9646 cm^3
• 极化性: 30.673485 Å^3
• 极化表面积: 104.54 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: 4
• 质子供体: 4
• Log P: 0.84
• LOG S: -1.0
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4