2-[4-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 753010
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc2c1CCNC2)C)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)Nc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C19H23N7/c1-13-23-17-12-21-8-4-16(17)18(24-13)25-15-5-9-26(10-6-15)19-14(11-20)3-2-7-22-19/h2-3,7,15,21H,4-6,8-10,12H2,1H3,(H,23,24,25)
• InChIKey: DHPDSGILAWZBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.685352
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.61222726
• LogD (pH = 7.4): 1.126385
• Log P: 1.7293819
• 摩尔折射率: 103.7172 cm^3
• 极化性: 37.83067 Å^3
• 极化表面积: 89.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.83
• 极化表面积: 89.76 Å^2
• 可自由旋转的化学键: 3