N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 552838
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(N2CCC(CC2)NCCc2nc(cc(n2)C)C)ncccn1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H24N6/c1-13-12-14(2)22-16(21-13)4-9-18-15-5-10-23(11-6-15)17-19-7-3-8-20-17/h3,7-8,12,15,18H,4-6,9-11H2,1-2H3
• InChIKey: BOOSOVGGNJLZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9873749
• LogD (pH = 7.4): -0.8779785
• Log P: 1.3132253
• 摩尔折射率: 91.9233 cm^3
• 极化性: 34.621395 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.07
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5