2-methyl-N4-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 829698
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(cc(nc1C)N)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: Nc1cc(NCC2CCN(CC2)CCc2ccccc2)nc(n1)C
• InChI: InChI=1S/C19H27N5/c1-15-22-18(20)13-19(23-15)21-14-17-8-11-24(12-9-17)10-7-16-5-3-2-4-6-16/h2-6,13,17H,7-12,14H2,1H3,(H3,20,21,22,23)
• InChIKey: OYSYJZGTHYFEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N4-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-4,6-diamine
• IUPAC传统名: 2-methyl-N4-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-4,6-diamine
• 别名: 2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7208412
• LogD (pH = 7.4): -0.073353104
• Log P: 3.045961
• 摩尔折射率: 102.5046 cm^3
• 极化性: 37.632565 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.41
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6