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

• ChemBase编号: 439675
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCC(N[C@@H]3[C@@H](N4CCCC4)COC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(nc(c1)C)N1CCC(CC1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-14-11-15(2)21-19(20-14)24-9-5-16(6-10-24)22-17-12-25-13-18(17)23-7-3-4-8-23/h11,16-18,22H,3-10,12-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: IWQSJPFHNKHFGU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-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): -3.0318234
• LogD (pH = 7.4): -0.9551493
• Log P: 1.0685395
• 摩尔折射率: 100.4113 cm^3
• 极化性: 38.704506 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.34
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4