6-cyclopropyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 788232
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1c(ncc(c1C)C(Nc1cc(C2CC2)ncn1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H20N6/c1-12(24-18-9-17(14-3-4-14)22-11-23-18)16-10-21-19(25-13(16)2)15-5-7-20-8-6-15/h5-12,14H,3-4H2,1-2H3,(H,22,23,24)
• InChIKey: CJTCVSKGVRPLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.092794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2346501
• LogD (pH = 7.4): 2.5797203
• Log P: 2.586544
• 摩尔折射率: 108.7617 cm^3
• 极化性: 37.02015 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.99
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5