N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 676256
• 分子式: C20H18F2N4O2
• 平均质量: 384.3793264
• 单一同位素质量: 384.13978228
• SMILES: n1c(nccc1C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H18F2N4O2/c1-12(2)18-23-9-7-17(26-18)19(27)25-11-13-4-3-8-24-20(13)28-14-5-6-15(21)16(22)10-14/h3-10,12H,11H2,1-2H3,(H,25,27)
• InChIKey: BKJPJTCDBUAJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-isopropylpyrimidine-4-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.831415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0085325
• LogD (pH = 7.4): 4.008608
• Log P: 4.008609
• 摩尔折射率: 99.594 cm^3
• 极化性: 37.09964 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.77
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6