2-amino-6-cyclobutyl-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 740800
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c(nc(cc1c1cnc(nc1)C(C)C)C1CCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)C1CCC1
• InChI: InChI=1S/C17H19N5/c1-10(2)17-20-8-12(9-21-17)13-6-15(11-4-3-5-11)22-16(19)14(13)7-18/h6,8-11H,3-5H2,1-2H3,(H2,19,22)
• InChIKey: RTSPYVCZSRFPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclobutyl-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclobutyl-4-(2-isopropylpyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclobutyl-4-(2-isopropylpyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.461885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1961432
• LogD (pH = 7.4): 3.198945
• Log P: 3.1989808
• 摩尔折射率: 86.8546 cm^3
• 极化性: 33.58707 Å^3
• 极化表面积: 88.48 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.19
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3