1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]piperidin-4-amine

• ChemBase编号: 440210
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N[C@@H]2[C@@H](N3CCCC3)COC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-3-6-18-13-21(23-16(2)22-18)26-11-7-17(8-12-26)24-19-14-27-15-20(19)25-9-4-5-10-25/h13,17,19-20,24H,3-12,14-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: QPZRRXSQTCXHMD-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]piperidin-4-amine
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.88101
• LogD (pH = 7.4): 0.357123
• Log P: 2.4844167
• 摩尔折射率: 110.0396 cm^3
• 极化性: 42.38448 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.4
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6