N4,N4,5-trimethyl-N2-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 840056
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(c(cnc1N[C@@H]1[C@@H](N2CCCCC2)COC1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C16H27N5O/c1-12-9-17-16(19-15(12)20(2)3)18-13-10-22-11-14(13)21-7-5-4-6-8-21/h9,13-14H,4-8,10-11H2,1-3H3,(H,17,18,19)/t13-,14-/m0/s1
• InChIKey: IBSQUVYLXBNRET-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.239069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61669225
• LogD (pH = 7.4): 1.5027674
• Log P: 2.1872668
• 摩尔折射率: 91.2214 cm^3
• 极化性: 33.59894 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.02
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4