2-cyclopropyl-5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 723512
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H28N4O2/c1-14(2)15-7-9-17(10-8-15)24-18-4-3-11-26(13-18)22(28)19-12-23-20(16-5-6-16)25-21(19)27/h7-10,12,14,16,18,24H,3-6,11,13H2,1-2H3,(H,23,25,27)
• InChIKey: AUFBZNQYLJYOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.419997
• LogD (pH = 7.4): 2.4718437
• Log P: 2.4834375
• 摩尔折射率: 110.1236 cm^3
• 极化性: 41.57302 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5