N4-ethyl-N2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 615812
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: N1(C(CC(CC1(C)C)Nc1nc(ccn1)NCC)(C)C)C
• Canonical SMILES: CCNc1ccnc(n1)NC1CC(C)(C)N(C(C1)(C)C)C
• InChI: InChI=1S/C16H29N5/c1-7-17-13-8-9-18-14(20-13)19-12-10-15(2,3)21(6)16(4,5)11-12/h8-9,12H,7,10-11H2,1-6H3,(H2,17,18,19,20)
• InChIKey: BLLKZLHERKSEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.303604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5269523
• LogD (pH = 7.4): -0.28050286
• Log P: 2.0464528
• 摩尔折射率: 91.6831 cm^3
• 极化性: 33.71195 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -3.56
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4