2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine

• ChemBase编号: 768332
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: n1c(sc2c1CCCC2)CN(c1nc(nc(c1)N)C)C
• Canonical SMILES: Nc1nc(C)nc(c1)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H19N5S/c1-9-16-12(15)7-13(17-9)19(2)8-14-18-10-5-3-4-6-11(10)20-14/h7H,3-6,8H2,1-2H3,(H2,15,16,17)
• InChIKey: HXMYFNSGFAXQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine
• IUPAC传统名: 2,N4-dimethyl-N4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine
• 别名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.796585
• LogD (pH = 7.4): 2.2579231
• Log P: 3.1784728
• 摩尔折射率: 83.2472 cm^3
• 极化性: 30.11985 Å^3
• 极化表面积: 67.93 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.12
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3