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

• ChemBase编号: 420390
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(c(nc(C2(CC2)C)cc1c1ccc(Cn2nccc2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)Cn1cccn1)C1(C)CC1
• InChI: InChI=1S/C20H19N5/c1-20(7-8-20)18-11-16(17(12-21)19(22)24-18)15-5-3-14(4-6-15)13-25-10-2-9-23-25/h2-6,9-11H,7-8,13H2,1H3,(H2,22,24)
• InChIKey: TUCPHGWWXWSPQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.537224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6359556
• LogD (pH = 7.4): 3.643839
• Log P: 3.6439404
• 摩尔折射率: 109.7805 cm^3
• 极化性: 38.09836 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.08
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4