N-cyclopropyl-3-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 338777
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)nc(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C21H32N4O2/c1-14(2)12-18-13-19(23-15(3)22-18)21(27)25-10-8-16(9-11-25)4-7-20(26)24-17-5-6-17/h13-14,16-17H,4-12H2,1-3H3,(H,24,26)
• InChIKey: PUAHMIAAWWBXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.311696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3176966
• LogD (pH = 7.4): 2.3177562
• Log P: 2.317757
• 摩尔折射率: 105.7026 cm^3
• 极化性: 40.449142 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.3
• LOG S: -5.32
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6