N-(1-benzothiophen-2-ylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine

• ChemBase编号: 771513
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2sc3c(c2)cccc3)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1cc2c(s1)cccc2)C)C
• InChI: InChI=1S/C19H19N5S/c1-13-16(12-24(3)22-13)17-8-9-20-19(21-17)23(2)11-15-10-14-6-4-5-7-18(14)25-15/h4-10,12H,11H2,1-3H3
• InChIKey: XYHLTNMNVPFYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-4-(1,3-dimethylpyrazol-4-yl)-N-methylpyrimidin-2-amine
• 别名: N-(1-benzothien-2-ylmethyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1601424
• LogD (pH = 7.4): 4.1617875
• Log P: 4.1618085
• 摩尔折射率: 113.0928 cm^3
• 极化性: 40.43952 Å^3
• 极化表面积: 46.84 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: 4.0
• LOG S: -5.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4