4-methyl-6-{4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 596124
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(sc2c(c1C)cccc2)CN1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)Cc1sc2c(c1C)cccc2
• InChI: InChI=1S/C19H23N5S/c1-13-11-18(22-19(20)21-13)24-9-7-23(8-10-24)12-17-14(2)15-5-3-4-6-16(15)25-17/h3-6,11H,7-10,12H2,1-2H3,(H2,20,21,22)
• InChIKey: PTKYFNRDCWGNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(3-methyl-1-benzothien-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6504535
• LogD (pH = 7.4): 2.2522023
• Log P: 3.8269453
• 摩尔折射率: 105.5304 cm^3
• 极化性: 40.104908 Å^3
• 极化表面积: 58.28 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: 3.57
• LOG S: -3.82
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3