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

• ChemBase编号: 620204
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc(c1)C1CN(c2cc(ncn2)OC)CCC1)C)N1CCCC1
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14-22-16(10-18(23-14)24-7-3-4-8-24)15-6-5-9-25(12-15)17-11-19(26-2)21-13-20-17/h10-11,13,15H,3-9,12H2,1-2H3
• InChIKey: SGRYXCYXGJIELT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.542288
• LogD (pH = 7.4): 3.5246117
• Log P: 3.5686314
• 摩尔折射率: 104.0466 cm^3
• 极化性: 37.94665 Å^3

Provided by Chembridge

• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.71