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

• ChemBase编号: 481556
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)c1ncnc(c1)N1CCCC1)C
• InChI: InChI=1S/C21H26N6/c1-15-11-16(2)25-21(18(15)13-22)27-9-5-17(6-10-27)19-12-20(24-14-23-19)26-7-3-4-8-26/h11-12,14,17H,3-10H2,1-2H3
• InChIKey: CCUZOTQCACJWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{4-[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): 3.1927288
• LogD (pH = 7.4): 3.5385883
• Log P: 3.5448234
• 摩尔折射率: 109.3326 cm^3
• 极化性: 39.90846 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: 2.88
• LOG S: -4.57
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3