2-amino-6-cyclobutyl-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 493525
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(cc(nc1N)C1CCC1)c1cc(Cn2nccc2)c(cc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)Cn1cccn1)OC)C1CCC1
• InChI: InChI=1S/C21H21N5O/c1-27-20-7-6-15(10-16(20)13-26-9-3-8-24-26)17-11-19(14-4-2-5-14)25-21(23)18(17)12-22/h3,6-11,14H,2,4-5,13H2,1H3,(H2,23,25)
• InChIKey: KAPVBJKEIFOAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclobutyl-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclobutyl-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclobutyl-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.573866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3610482
• LogD (pH = 7.4): 3.3746474
• Log P: 3.3748236
• 摩尔折射率: 116.3437 cm^3
• 极化性: 40.596725 Å^3
• 极化表面积: 89.75 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: 1
• Log P: 3.6
• LOG S: -5.16
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5