2-cyclopropyl-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 824700
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: n1c(c(C(=O)NCCCSc2sc(nn2)C)cnc1C1CC1)O
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C14H17N5O2S2/c1-8-18-19-14(23-8)22-6-2-5-15-12(20)10-7-16-11(9-3-4-9)17-13(10)21/h7,9H,2-6H2,1H3,(H,15,20)(H,16,17,21)
• InChIKey: ZOFXRUAIFDJTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.899061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1155565
• LogD (pH = 7.4): 2.115429
• Log P: 2.1155624
• 摩尔折射率: 92.0231 cm^3
• 极化性: 33.701477 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 7