(3R)-1-({1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine

• ChemBase编号: 663154
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)N)C1CCN(c2ncc(cn2)CCC)CC1
• Canonical SMILES: CCCc1cnc(nc1)N1CCC(CC1)n1nnc(c1)CN1CC[C@H](C1)N
• InChI: InChI=1S/C19H30N8/c1-2-3-15-10-21-19(22-11-15)26-8-5-18(6-9-26)27-14-17(23-24-27)13-25-7-4-16(20)12-25/h10-11,14,16,18H,2-9,12-13,20H2,1H3/t16-/m1/s1
• InChIKey: TVICCXSJXZTGOB-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: (3R)-1-({1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• 别名: (3R)-1-({1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7929839
• LogD (pH = 7.4): -0.86786777
• Log P: 1.2700775
• 摩尔折射率: 118.6584 cm^3
• 极化性: 40.581573 Å^3
• 极化表面积: 88.99 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.56
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 6