(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 445038
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1nc(ncc1)C(C)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H19N5S/c1-11(2)16-17-7-6-13(18-16)10-21(3)9-12-4-5-14-15(8-12)20-22-19-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: DTKGVOVYMTUHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-isopropylpyrimidin-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.465072
• LogD (pH = 7.4): 3.610502
• Log P: 3.6893656
• 摩尔折射率: 89.6636 cm^3
• 极化性: 35.091076 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.37
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5