N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 594531
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H22N6O/c1-15-21-9-10-26(15)14-20(7-8-20)13-24-18(27)16-11-22-19(23-12-16)25-17-5-3-2-4-6-17/h2-6,9-12H,7-8,13-14H2,1H3,(H,24,27)(H,22,23,25)
• InChIKey: ZFZLUYUTJOJQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.756202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8283053
• LogD (pH = 7.4): 1.5973042
• Log P: 1.8406643
• 摩尔折射率: 103.3333 cm^3
• 极化性: 38.761658 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7