2-amino-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 709538
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c(nc2c(c1c1cnc(nc1)NC(C)C)CCCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NC(C)C)CCCC2
• InChI: InChI=1S/C17H20N6/c1-10(2)22-17-20-8-11(9-21-17)15-12-5-3-4-6-14(12)23-16(19)13(15)7-18/h8-10H,3-6H2,1-2H3,(H2,19,23)(H,20,21,22)
• InChIKey: LHYJYTZCVLOROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(isopropylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-[2-(isopropylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.423436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3372216
• LogD (pH = 7.4): 2.3518438
• Log P: 2.3520334
• 摩尔折射率: 92.8027 cm^3
• 极化性: 34.71395 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.61
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 3