6-methyl-N4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 720899
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(nc(cc1NCC1CCN(Cc2oc(cc2)C)CC1)C)N
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C17H25N5O/c1-12-9-16(21-17(18)20-12)19-10-14-5-7-22(8-6-14)11-15-4-3-13(2)23-15/h3-4,9,14H,5-8,10-11H2,1-2H3,(H3,18,19,20,21)
• InChIKey: TVMORGKMMOMXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3314815
• LogD (pH = 7.4): -0.5663297
• Log P: 1.5698893
• 摩尔折射率: 94.8898 cm^3
• 极化性: 34.489326 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -2.77
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5