1-(4,6-dimethylpyrimidin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 717469
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: c1(nc(cs1)CNC1CCN(c2nc(cc(n2)C)C)CC1)N1CCCC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H28N6S/c1-14-11-15(2)22-18(21-14)24-9-5-16(6-10-24)20-12-17-13-26-19(23-17)25-7-3-4-8-25/h11,13,16,20H,3-10,12H2,1-2H3
• InChIKey: CLBMKHKHLNLKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33383164
• LogD (pH = 7.4): 1.5067832
• Log P: 2.405893
• 摩尔折射率: 107.178 cm^3
• 极化性: 40.19443 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 2.31
• LOG S: -2.88
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5