2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 602173
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(c(nc(c2scc(c2)CN(C)C)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H18N6OS/c1-24(2)9-11-4-16(26-10-11)15-5-13(14(6-19)17(20)23-15)12-7-21-18(25-3)22-8-12/h4-5,7-8,10H,9H2,1-3H3,(H2,20,23)
• InChIKey: AVDSBRAZOFGTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.02706
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5017237
• LogD (pH = 7.4): 1.2495459
• Log P: 2.3736515
• 摩尔折射率: 103.0431 cm^3
• 极化性: 40.762226 Å^3
• 极化表面积: 100.95 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.19
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 5