2-{4-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 857412
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)c2ncsc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(c1cscn1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N5OS/c23-16(15-11-24-12-20-15)22-9-4-14(10-22)13-2-7-21(8-3-13)17-18-5-1-6-19-17/h1,5-6,11-14H,2-4,7-10H2
• InChIKey: CDERHWQZSWRJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[1-(1,3-thiazol-4-ylcarbonyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7054864
• LogD (pH = 7.4): 1.7077105
• Log P: 1.707739
• 摩尔折射率: 94.5621 cm^3
• 极化性: 35.053375 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -4.37
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3