N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 334316
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(nc2c(c1NCCCc1c([nH]nc1C)C)CCNC2)c1ncccc1
• Canonical SMILES: Cc1[nH]nc(c1CCCNc1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C20H25N7/c1-13-15(14(2)27-26-13)6-5-10-23-19-16-8-11-21-12-18(16)24-20(25-19)17-7-3-4-9-22-17/h3-4,7,9,21H,5-6,8,10-12H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: DUZPXOKLYRZBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.41042
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.0018666032
• LogD (pH = 7.4): 1.7566472
• Log P: 2.5341914
• 摩尔折射率: 119.5444 cm^3
• 极化性: 40.677097 Å^3
• 极化表面积: 91.41 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: 1.38
• LOG S: -2.02
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6