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

• ChemBase编号: 436629
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(nc(cc1NCC1CN(CC1)CCCOC)C)N
• Canonical SMILES: COCCCN1CCC(C1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H25N5O/c1-11-8-13(18-14(15)17-11)16-9-12-4-6-19(10-12)5-3-7-20-2/h8,12H,3-7,9-10H2,1-2H3,(H3,15,16,17,18)
• InChIKey: TUGAMXWRYFILPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.048635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.027505
• LogD (pH = 7.4): -2.663459
• Log P: 0.19558051
• 摩尔折射率: 83.9457 cm^3
• 极化性: 30.645107 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: 1.61
• LOG S: -0.89
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7