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

• ChemBase编号: 528339
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N[C@@H]2CCNC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N[C@H]1CNCC1
• InChI: InChI=1S/C17H29N5/c1-3-4-15-11-17(20-13(2)19-15)22-9-6-14(7-10-22)21-16-5-8-18-12-16/h11,14,16,18,21H,3-10,12H2,1-2H3/t16-/m1/s1
• InChIKey: QCMOLYADAHDZER-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.39421
• LogD (pH = 7.4): -1.3185676
• Log P: 1.8327982
• 摩尔折射率: 91.3556 cm^3
• 极化性: 35.05774 Å^3
• 极化表面积: 53.08 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: 1.18
• LOG S: -1.41
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5