5-butyl-4-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 663912
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCN(CC1)Cc1cccnc1)N
• InChI: InChI=1S/C19H28N6/c1-3-4-7-17-15(2)22-19(20)23-18(17)25-11-9-24(10-12-25)14-16-6-5-8-21-13-16/h5-6,8,13H,3-4,7,9-12,14H2,1-2H3,(H2,20,22,23)
• InChIKey: KISPBERBUAMSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-butyl-4-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.719107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2526606
• LogD (pH = 7.4): 2.3241012
• Log P: 2.9345148
• 摩尔折射率: 104.0523 cm^3
• 极化性: 38.56448 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.4
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 6