N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 496635
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(c1nc(nc(c1)CC(C)C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)NC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)11-19-12-21(25-16(3)24-19)22(28)26-18-8-6-10-27(14-18)13-17-7-4-5-9-20(17)23/h4-5,7,9,12,15,18H,6,8,10-11,13-14H2,1-3H3,(H,26,28)
• InChIKey: XFQWKCKKZHSQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-isobutyl-2-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.181383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3475578
• LogD (pH = 7.4): 3.7014756
• Log P: 3.842426
• 摩尔折射率: 109.3771 cm^3
• 极化性: 41.525288 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -4.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5