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

• ChemBase编号: 735375
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c2c(ncn1)CNCC2)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Nc1ncnc2c1CCNC2)Cn1cccn1
• InChI: InChI=1S/C18H20N6/c1-2-5-14(6-3-1)17(12-24-10-4-8-22-24)23-18-15-7-9-19-11-16(15)20-13-21-18/h1-6,8,10,13,17,19H,7,9,11-12H2,(H,20,21,23)
• InChIKey: RXQLXCDDJDXFNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.05882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47529486
• LogD (pH = 7.4): 1.24086
• Log P: 1.8105015
• 摩尔折射率: 106.5402 cm^3
• 极化性: 35.512493 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.3
• LOG S: -1.64
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5