N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 619294
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(n2c(nc1)cccc2)CN(c1nc(c2cnccc2)ccn1)C
• Canonical SMILES: CN(c1nccc(n1)c1cccnc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H16N6/c1-23(13-15-12-21-17-6-2-3-10-24(15)17)18-20-9-7-16(22-18)14-5-4-8-19-11-14/h2-12H,13H2,1H3
• InChIKey: BJWWHTTZWIYFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.419146
• LogD (pH = 7.4): 2.056829
• Log P: 2.0827465
• 摩尔折射率: 94.0727 cm^3
• 极化性: 35.98167 Å^3
• 极化表面积: 59.21 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: 0
• Log P: 2.59
• LOG S: -3.83
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4