N4,N4,5-trimethyl-N2-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 598677
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1c(c(cnc1NCC1CN(CC1)CC=C)C)N(C)C
• Canonical SMILES: C=CCN1CCC(C1)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H25N5/c1-5-7-20-8-6-13(11-20)10-17-15-16-9-12(2)14(18-15)19(3)4/h5,9,13H,1,6-8,10-11H2,2-4H3,(H,16,17,18)
• InChIKey: MKXCMCQMJBAQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~-[(1-allylpyrrolidin-3-yl)methyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.595716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7535676
• LogD (pH = 7.4): 0.89152265
• Log P: 2.2328672
• 摩尔折射率: 87.3774 cm^3
• 极化性: 31.551054 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.63
• LOG S: -2.44
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6