4,6-dimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 640713
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)c1nc(C)nc(c1)N1CCCC1)C
• InChI: InChI=1S/C22H28N6/c1-15-11-16(2)24-22(19(15)13-23)28-10-6-7-18(14-28)20-12-21(26-17(3)25-20)27-8-4-5-9-27/h11-12,18H,4-10,14H2,1-3H3
• InChIKey: AJIJWWCXDZUUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4669526
• LogD (pH = 7.4): 4.428734
• Log P: 4.4724483
• 摩尔折射率: 113.803 cm^3
• 极化性: 41.67291 Å^3
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.93
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3