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

• ChemBase编号: 392543
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(nc(c1)C1CN(c2c(C#N)cccn2)CCC1)C)N1CCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H24N6/c1-15-23-18(12-19(24-15)25-9-2-3-10-25)17-7-5-11-26(14-17)20-16(13-21)6-4-8-22-20/h4,6,8,12,17H,2-3,5,7,9-11,14H2,1H3
• InChIKey: OTPWABBVZTVUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 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): 2.8122818
• LogD (pH = 7.4): 3.7288096
• Log P: 3.7719138
• 摩尔折射率: 104.1703 cm^3
• 极化性: 38.14449 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: 2.26
• LOG S: -3.94
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3