1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3R)-pyrrolidin-3-yl]piperidin-4-amine

• ChemBase编号: 526172
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1c(nc(cc1N1CCC(N[C@@H]2CCNC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N[C@H]1CNCC1
• InChI: InChI=1S/C19H32N6/c1-2-15-13-18(23-19(22-15)25-9-3-4-10-25)24-11-6-16(7-12-24)21-17-5-8-20-14-17/h13,16-17,20-21H,2-12,14H2,1H3/t17-/m1/s1
• InChIKey: QCFDFUXPUPZVIC-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3R)-pyrrolidin-3-yl]piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3R)-pyrrolidin-3-yl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[(3R)-pyrrolidin-3-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.471068
• LogD (pH = 7.4): -1.3392519
• Log P: 2.0043268
• 摩尔折射率: 104.0458 cm^3
• 极化性: 39.225117 Å^3
• 极化表面积: 56.32 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: 2.21
• LOG S: -2.59
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5