2-amino-6-cyclopropyl-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 839868
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCCC)C1CC1)N)C#N
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C16H18N6/c1-2-5-19-16-20-8-11(9-21-16)12-6-14(10-3-4-10)22-15(18)13(12)7-17/h6,8-10H,2-5H2,1H3,(H2,18,22)(H,19,20,21)
• InChIKey: FKZSGQWTNKMYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-[2-(propylamino)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.785437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0378149
• LogD (pH = 7.4): 2.0429118
• Log P: 2.042977
• 摩尔折射率: 87.8402 cm^3
• 极化性: 32.94911 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.12
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5