{imidazo[1,2-a]pyrimidin-6-ylmethyl}[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 420379
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12n(cc(cn1)CN(Cc1cnccc1)CCCn1cncc1)ccn2
• Canonical SMILES: c1ccc(cn1)CN(Cc1cnc2n(c1)ccn2)CCCn1cncc1
• InChI: InChI=1S/C19H21N7/c1-3-17(11-20-4-1)13-25(8-2-7-24-9-5-21-16-24)14-18-12-23-19-22-6-10-26(19)15-18/h1,3-6,9-12,15-16H,2,7-8,13-14H2
• InChIKey: YPUYKETZVNGYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyrimidin-6-ylmethyl}[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: {imidazo[1,2-a]pyrimidin-6-ylmethyl}[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(imidazo[1,2-a]pyrimidin-6-ylmethyl)-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5448897
• LogD (pH = 7.4): -0.35851383
• Log P: 0.22237901
• 摩尔折射率: 102.5939 cm^3
• 极化性: 38.157284 Å^3
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: 0.19
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 8