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

• ChemBase编号: 313633
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C21H26N6/c1-15-7-8-17(13-22)21(23-15)27-11-5-6-18(14-27)19-12-20(25-16(2)24-19)26-9-3-4-10-26/h7-8,12,18H,3-6,9-11,14H2,1-2H3
• InChIKey: NIRMIAUJMQHYFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-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): 3.0076065
• LogD (pH = 7.4): 3.9294686
• Log P: 3.9726415
• 摩尔折射率: 108.7618 cm^3
• 极化性: 39.909004 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: 2.72
• LOG S: -4.43
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3