5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 507022
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: c1(ncc(CN(Cc2cscc2)C(CC)C)cn1)NC(C)C
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cnc(nc1)NC(C)C)C
• InChI: InChI=1S/C17H26N4S/c1-5-14(4)21(10-15-6-7-22-12-15)11-16-8-18-17(19-9-16)20-13(2)3/h6-9,12-14H,5,10-11H2,1-4H3,(H,18,19,20)
• InChIKey: QXXGEVZNOKXKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-amine
• 别名: 5-{[sec-butyl(3-thienylmethyl)amino]methyl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96921945
• LogD (pH = 7.4): 2.7388246
• Log P: 3.7168999
• 摩尔折射率: 95.982 cm^3
• 极化性: 36.01571 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.89
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8