N2,N4-dimethyl-N2-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 513513
• 分子式: C10H14N6S
• 平均质量: 250.32336
• 单一同位素质量: 250.10006548
• SMILES: c1(c(nns1)C)CN(c1nc(ccn1)NC)C
• Canonical SMILES: CNc1ccnc(n1)N(Cc1snnc1C)C
• InChI: InChI=1S/C10H14N6S/c1-7-8(17-15-14-7)6-16(3)10-12-5-4-9(11-2)13-10/h4-5H,6H2,1-3H3,(H,11,12,13)
• InChIKey: XCPDVXRBLURCLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4-dimethyl-N2-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~4~-dimethyl-N~2~-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26141626
• LogD (pH = 7.4): 1.3280189
• Log P: 1.4808214
• 摩尔折射率: 70.8904 cm^3
• 极化性: 24.67869 Å^3
• 极化表面积: 66.83 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: 1.3
• LOG S: -2.14
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4