2-methyl-4-[1-(pyrimidin-2-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 770995
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc(nc(c1)C1CN(c2ncccn2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H24N6/c1-14-21-16(12-17(22-14)23-9-2-3-10-23)15-6-4-11-24(13-15)18-19-7-5-8-20-18/h5,7-8,12,15H,2-4,6,9-11,13H2,1H3
• InChIKey: CTUHZSJENCZGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[1-(pyrimidin-2-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-[1-(pyrimidin-2-yl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-methyl-4-[1-(2-pyrimidinyl)-3-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2218826
• LogD (pH = 7.4): 3.1361053
• Log P: 3.1791239
• 摩尔折射率: 96.9024 cm^3
• 极化性: 35.421352 Å^3
• 极化表面积: 58.04 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: 2.36
• LOG S: -3.58
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3