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

• ChemBase编号: 697191
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC1OCCC1)C1CCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC1CCCO1)C1CCC1
• InChI: InChI=1S/C19H22N6O/c20-8-16-15(7-17(25-18(16)21)12-3-1-4-12)13-9-22-19(23-10-13)24-11-14-5-2-6-26-14/h7,9-10,12,14H,1-6,11H2,(H2,21,25)(H,22,23,24)
• InChIKey: RJLAHPCFAMQRGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.559967
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0217013
• LogD (pH = 7.4): 2.0267398
• Log P: 2.0268044
• 摩尔折射率: 101.4233 cm^3
• 极化性: 38.434055 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: 2.23
• LOG S: -3.92
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5