N-methyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-(pyrazin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 565489
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1c(nc(cc1N1CCC(N(Cc2nccnc2)C)CC1)C)N1CCCCC1
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)N1CCCCC1)Cc1cnccn1
• InChI: InChI=1S/C21H31N7/c1-17-14-20(25-21(24-17)28-10-4-3-5-11-28)27-12-6-19(7-13-27)26(2)16-18-15-22-8-9-23-18/h8-9,14-15,19H,3-7,10-13,16H2,1-2H3
• InChIKey: QYEAUPOKWYRNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-(pyrazin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-methyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-(pyrazin-2-ylmethyl)piperidin-4-amine
• 别名: N-methyl-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N-(pyrazin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8579673
• LogD (pH = 7.4): 1.0972013
• Log P: 1.9182093
• 摩尔折射率: 113.8002 cm^3
• 极化性: 42.5426 Å^3
• 极化表面积: 61.28 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: 0
• Log P: 2.63
• LOG S: -3.22
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5