5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 779080
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(ncc(CN(Cc2c3c(cncc3)ccc2)C)cn1)N
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cnc(nc1)N
• InChI: InChI=1S/C16H17N5/c1-21(10-12-7-19-16(17)20-8-12)11-14-4-2-3-13-9-18-6-5-15(13)14/h2-9H,10-11H2,1H3,(H2,17,19,20)
• InChIKey: SDNOVNLMVQLAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}pyrimidin-2-amine
• 别名: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3514868
• LogD (pH = 7.4): 0.49700418
• Log P: 1.3372698
• 摩尔折射率: 84.8173 cm^3
• 极化性: 32.967087 Å^3
• 极化表面积: 67.93 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.04
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4