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

• ChemBase编号: 651247
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c12c(ccn1C)c(c1nc(ccn1)NCC)ccn2
• Canonical SMILES: CCNc1ccnc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H15N5/c1-3-15-12-5-8-16-13(18-12)10-4-7-17-14-11(10)6-9-19(14)2/h4-9H,3H2,1-2H3,(H,15,16,18)
• InChIKey: RRDIMZBQIJYIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1900141
• LogD (pH = 7.4): 2.4022238
• Log P: 2.4057531
• 摩尔折射率: 87.1682 cm^3
• 极化性: 29.063454 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.14
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3