5-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 433518
• 分子式: C19H31N5O4
• 平均质量: 393.48054
• 单一同位素质量: 393.2376045
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H31N5O4/c1-22-6-8-23(9-7-22)16-4-5-24(13-14(16)3-2-10-25)17(26)11-15-12-20-19(28)21-18(15)27/h12,14,16,25H,2-11,13H2,1H3,(H2,20,21,27,28)/t14-,16+/m1/s1
• InChIKey: UFZPWEAFWRNCCE-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.741834
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0400753
• LogD (pH = 7.4): -3.4053333
• Log P: -2.2274888
• 摩尔折射率: 105.2567 cm^3
• 极化性: 40.653408 Å^3
• 极化表面积: 105.22 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: 6
• 质子供体: 3
• Log P: -1.42
• LOG S: -2.17
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 6