6-cyclopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-4-amine

• ChemBase编号: 479370
• 分子式: C13H17N5S2
• 平均质量: 307.43758
• 单一同位素质量: 307.09253757
• SMILES: s1c(nnc1C)SCCCNc1cc(C2CC2)ncn1
• Canonical SMILES: Cc1nnc(s1)SCCCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C13H17N5S2/c1-9-17-18-13(20-9)19-6-2-5-14-12-7-11(10-3-4-10)15-8-16-12/h7-8,10H,2-6H2,1H3,(H,14,15,16)
• InChIKey: NDODASQVOPBOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6131968
• LogD (pH = 7.4): 1.9888101
• Log P: 1.9966182
• 摩尔折射率: 86.228 cm^3
• 极化性: 31.296686 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.03
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 7