N,N-dimethyl-5-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 846984
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c1(nc(cs1)C)C(N(Cc1cnc(nc1)N(C)C)C)C
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C14H21N5S/c1-10-9-20-13(17-10)11(2)19(5)8-12-6-15-14(16-7-12)18(3)4/h6-7,9,11H,8H2,1-5H3
• InChIKey: KSJZWUYTQMAZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8625245
• LogD (pH = 7.4): 1.8789747
• Log P: 1.9345288
• 摩尔折射率: 83.873 cm^3
• 极化性: 31.379656 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.73
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5