2-amino-6-cyclopentyl-5-methyl-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile

• ChemBase编号: 612920
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(c(c(nc1N)C1CCCC1)C)c1cnc(nc1)NCC1OCCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)NCC1CCCO1)C)C1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-13-18(17(9-22)20(23)27-19(13)14-5-2-3-6-14)15-10-24-21(25-11-15)26-12-16-7-4-8-28-16/h10-11,14,16H,2-8,12H2,1H3,(H2,23,27)(H,24,25,26)
• InChIKey: FBBWARQTPBMVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopentyl-5-methyl-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopentyl-5-methyl-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopentyl-5-methyl-4-{2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.565903
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9744062
• LogD (pH = 7.4): 2.984662
• Log P: 2.9847944
• 摩尔折射率: 111.0655 cm^3
• 极化性: 42.040104 Å^3
• 极化表面积: 109.74 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.0
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5