2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 619905
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1c(scc1C(=O)N)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C17H22N6OS/c18-16(24)14-10-25-17(21-14)23-7-3-12(4-8-23)13-9-15(20-11-19-13)22-5-1-2-6-22/h9-12H,1-8H2,(H2,18,24)
• InChIKey: ZCNRJJBMQFTYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9406886
• LogD (pH = 7.4): 2.2410617
• Log P: 2.2466838
• 摩尔折射率: 99.2098 cm^3
• 极化性: 36.12222 Å^3
• 极化表面积: 88.24 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: -0.18
• LOG S: -2.97
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4