1-(2-methyl-5-propylpyrimidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 439802
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)NCCc1ncccc1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCCc1ccccn1)C
• InChI: InChI=1S/C20H29N5/c1-3-6-17-15-23-16(2)24-20(17)25-13-9-19(10-14-25)22-12-8-18-7-4-5-11-21-18/h4-5,7,11,15,19,22H,3,6,8-10,12-14H2,1-2H3
• InChIKey: SCOLTNQAWMUQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-(2-pyridin-2-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79340047
• LogD (pH = 7.4): 0.77791846
• Log P: 3.1919594
• 摩尔折射率: 103.1213 cm^3
• 极化性: 39.201893 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -1.25
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7