5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 616806
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H20N6O3/c26-17-15(11-22-19(28)23-17)18(27)24-8-4-13(5-9-24)16-21-7-10-25(16)12-14-3-1-2-6-20-14/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H2,22,23,26,28)
• InChIKey: LMDUIEYGYASKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.974663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2956907
• LogD (pH = 7.4): -0.5815977
• Log P: -0.54139286
• 摩尔折射率: 99.6811 cm^3
• 极化性: 38.00982 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -0.98
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 4