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

• ChemBase编号: 732699
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: n1c(c2c(nc1N)CNCC2)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C15H23N7/c1-10-8-11(2)22(21-10)7-3-5-18-14-12-4-6-17-9-13(12)19-15(16)20-14/h8,17H,3-7,9H2,1-2H3,(H3,16,18,19,20)
• InChIKey: KFNKONVIQKHCGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.344793
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0819643
• LogD (pH = 7.4): -0.35061783
• Log P: 0.26701257
• 摩尔折射率: 101.5104 cm^3
• 极化性: 32.433083 Å^3
• 极化表面积: 93.68 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: 1.05
• LOG S: -1.29
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5