6-ethyl-N4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 764588
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(c(c(nc1N)CC)C)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNc1nc(N)nc(c1C)CC
• InChI: InChI=1S/C15H27N5O/c1-4-13-11(2)14(19-15(16)18-13)17-9-12-5-6-20(10-12)7-8-21-3/h12H,4-10H2,1-3H3,(H3,16,17,18,19)
• InChIKey: NRSWRQZEMAYPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.806622
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6230123
• LogD (pH = 7.4): -0.76576895
• Log P: 1.349578
• 摩尔折射率: 88.7484 cm^3
• 极化性: 32.40776 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.46
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7