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

• ChemBase编号: 592622
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1cccnc1)Cc1cnccn1
• InChI: InChI=1S/C19H21N7/c1-13(9-15-11-22-7-8-23-15)24-19-16-4-6-21-12-17(16)25-18(26-19)14-3-2-5-20-10-14/h2-3,5,7-8,10-11,13,21H,4,6,9,12H2,1H3,(H,24,25,26)
• InChIKey: UIHDNWHZJFQSIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.297903
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4753957
• LogD (pH = 7.4): 0.28809378
• Log P: 1.080998
• 摩尔折射率: 111.414 cm^3
• 极化性: 38.54582 Å^3
• 极化表面积: 88.51 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -1.82
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5