1-(pyrimidin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-amine

• ChemBase编号: 469602
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: n1c2c(sc1CNC1CN(c3ncccn3)CCC1)CCCC2
• Canonical SMILES: c1cnc(nc1)N1CCCC(C1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H23N5S/c1-2-7-15-14(6-1)21-16(23-15)11-20-13-5-3-10-22(12-13)17-18-8-4-9-19-17/h4,8-9,13,20H,1-3,5-7,10-12H2
• InChIKey: NXGNAXONEYVLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(pyrimidin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-amine
• 别名: 1-(2-pyrimidinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5526247
• LogD (pH = 7.4): 2.2711122
• Log P: 2.8527684
• 摩尔折射率: 93.177 cm^3
• 极化性: 35.371914 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.38
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4