6-cyclopropyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 822378
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: n1c(scc1C)CN(c1cc(C2CC2)ncn1)C
• Canonical SMILES: CN(c1ncnc(c1)C1CC1)Cc1scc(n1)C
• InChI: InChI=1S/C13H16N4S/c1-9-7-18-13(16-9)6-17(2)12-5-11(10-3-4-10)14-8-15-12/h5,7-8,10H,3-4,6H2,1-2H3
• InChIKey: VYRYIYDZDXUJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9468583
• LogD (pH = 7.4): 2.2456274
• Log P: 2.2512057
• 摩尔折射率: 73.1946 cm^3
• 极化性: 27.211935 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.16
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4