2-amino-6-cyclopropyl-4-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 358213
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: c1(c2n(ccc2)c2cnccc2)c(c(nc(c1)C1CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1cccnc1)C1CC1
• InChI: InChI=1S/C18H15N5/c19-10-15-14(9-16(12-5-6-12)22-18(15)20)17-4-2-8-23(17)13-3-1-7-21-11-13/h1-4,7-9,11-12H,5-6H2,(H2,20,22)
• InChIKey: CKFDLIPXFKDKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[1-(pyridin-3-yl)pyrrol-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-(1-pyridin-3-yl-1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.43872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3981972
• LogD (pH = 7.4): 2.5961034
• Log P: 2.5994403
• 摩尔折射率: 99.2365 cm^3
• 极化性: 35.19294 Å^3
• 极化表面积: 80.52 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: 3.4
• LOG S: -4.57
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3