N,4-dimethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine

• ChemBase编号: 572124
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c12c(ccn1C)c(c1nc(nc(c1)C)NC)ccn2
• Canonical SMILES: CNc1nc(C)cc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H15N5/c1-9-8-12(18-14(15-2)17-9)10-4-6-16-13-11(10)5-7-19(13)3/h4-8H,1-3H3,(H,15,17,18)
• InChIKey: HTJRWLUKGTYUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N,4-dimethyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• 别名: N,4-dimethyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.668184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.798831
• LogD (pH = 7.4): 1.8374587
• Log P: 1.8379731
• 摩尔折射率: 75.9967 cm^3
• 极化性: 29.676992 Å^3

Provided by Chembridge

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.22