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

• ChemBase编号: 394469
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-26-17(7-10-22-26)16(12-27-2)24-18-13-6-9-20-11-15(13)23-19(25-18)14-5-3-4-8-21-14/h3-5,7-8,10,16,20H,6,9,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: HGYJQHVWRKLBOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.736768
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.19442
• LogD (pH = 7.4): 0.56041193
• Log P: 1.3352588
• 摩尔折射率: 126.2544 cm^3
• 极化性: 39.67958 Å^3
• 极化表面积: 89.78 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: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -1.3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 6