4-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylpyrimidine

• ChemBase编号: 325784
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)c3ccccc3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5OS/c1-13-17(26-23-22-13)19(25)24-11-8-14(9-12-24)16-7-10-20-18(21-16)15-5-3-2-4-6-15/h2-7,10,14H,8-9,11-12H2,1H3
• InChIKey: PWRABZIKFCZOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylpyrimidine
• IUPAC传统名: 4-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylpyrimidine
• 别名: 4-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylpyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.3
• LOG S: -4.51
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.7601788
• LogD (pH = 7.4): 2.7602222
• Log P: 2.7602227
• 摩尔折射率: 112.0665 cm^3
• 极化性: 38.43094 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0