2-cyclopropyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 717315
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H23N5O2/c1-12-4-2-6-16-17(12)24-19(23-16)14-5-3-9-26(11-14)21(28)15-10-22-18(13-7-8-13)25-20(15)27/h2,4,6,10,13-14H,3,5,7-9,11H2,1H3,(H,23,24)(H,22,25,27)
• InChIKey: QVMWLVNFIUJWLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5048501
• LogD (pH = 7.4): 1.8291675
• Log P: 1.8467188
• 摩尔折射率: 104.4734 cm^3
• 极化性: 41.062447 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3