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

• ChemBase编号: 379355
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(COC)CC
• Canonical SMILES: COCC(Nc1nc(nc2c1CCNC2)c1cccnc1)CC
• InChI: InChI=1S/C17H23N5O/c1-3-13(11-23-2)20-17-14-6-8-19-10-15(14)21-16(22-17)12-5-4-7-18-9-12/h4-5,7,9,13,19H,3,6,8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: GIVHIJDHSANDIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.339977
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.70892423
• LogD (pH = 7.4): 1.0545275
• Log P: 1.8469435
• 摩尔折射率: 102.5055 cm^3
• 极化性: 35.19604 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 0.28
• LOG S: -0.72
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6