(1R,3R)-N1-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}cyclopentane-1,3-diamine

• ChemBase编号: 418931
• 分子式: C20H34N6
• 平均质量: 358.52416
• 单一同位素质量: 358.28449512
• SMILES: n1c(nc(cc1N1CCC(N[C@H]2C[C@H](N)CC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C20H34N6/c1-2-16-14-19(24-20(23-16)26-9-3-4-10-26)25-11-7-17(8-12-25)22-18-6-5-15(21)13-18/h14-15,17-18,22H,2-13,21H2,1H3/t15-,18-/m1/s1
• InChIKey: VXZGTCHAIAXDDT-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R)-N1-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}cyclopentane-1,3-diamine
• IUPAC传统名: (1R,3R)-N1-{1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}cyclopentane-1,3-diamine
• 别名: (1R*,3R*)-N-[1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]cyclopentane-1,3-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.412684
• LogD (pH = 7.4): -2.3167882
• Log P: 2.2088358
• 摩尔折射率: 108.4514 cm^3
• 极化性: 41.06784 Å^3
• 极化表面积: 70.31 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: 2.49
• LOG S: -2.93
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5