2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-propylpyrimidin-4-amine

• ChemBase编号: 555481
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: c1(nc(ncc1CCC)C)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CCCc1cnc(nc1NC1CCCN(C1)C1CCN(CC1)C)C
• InChI: InChI=1S/C19H33N5/c1-4-6-16-13-20-15(2)21-19(16)22-17-7-5-10-24(14-17)18-8-11-23(3)12-9-18/h13,17-18H,4-12,14H2,1-3H3,(H,20,21,22)
• InChIKey: COYUNXAYDGMERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-propylpyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-propylpyrimidin-4-amine
• 别名: 1'-methyl-N-(2-methyl-5-propyl-4-pyrimidinyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• Acid pKa: 19.221073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9055593
• LogD (pH = 7.4): 0.28634262
• Log P: 2.5488102
• 摩尔折射率: 102.7786 cm^3
• 极化性: 38.74719 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.47
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5