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

• ChemBase编号: 426876
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: n1c(c(sc1)CCN(Cc1cnc(N(C)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc(nc1)N(C)C)CCc1scnc1C
• InChI: InChI=1S/C15H22N4S/c1-12-14(20-11-17-12)7-8-19(4)10-13-5-6-15(16-9-13)18(2)3/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: TWDQCLDUTDJFDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68820703
• LogD (pH = 7.4): 1.0500962
• Log P: 2.3352082
• 摩尔折射率: 86.2479 cm^3
• 极化性: 32.18357 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.98
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6