N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

• ChemBase编号: 843679
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2ncncc2)CCC1
• Canonical SMILES: O=C(c1ccncn1)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H22N6O/c1-12-15(21-11-19-12)9-22-6-2-3-13(8-22)7-18-16(23)14-4-5-17-10-20-14/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,18,23)(H,19,21)
• InChIKey: TZHUONBBBTXJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• 别名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.651124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8521314
• LogD (pH = 7.4): -1.0053041
• Log P: -0.30375987
• 摩尔折射率: 88.5321 cm^3
• 极化性: 33.25426 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -0.22
• LOG S: -2.62
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5