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

• ChemBase编号: 677222
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(c(c(nc1N)C)CC)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C16H29N5O/c1-4-14-12(2)19-16(17)20-15(14)18-10-13-6-8-21(11-13)7-5-9-22-3/h13H,4-11H2,1-3H3,(H3,17,18,19,20)
• InChIKey: AOJDHUDXTCGNTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.766665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.003418
• LogD (pH = 7.4): -1.5040898
• Log P: 1.1535705
• 摩尔折射率: 93.5879 cm^3
• 极化性: 34.24756 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -1.98
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8