6-methyl-5-{[2-(naphthalen-1-ylmethyl)morpholin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 526216
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-19(20(25)23-21(26)22-14)13-24-9-10-27-17(12-24)11-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-13H2,1H3,(H2,22,23,25,26)
• InChIKey: PKRNBSGCFIIZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[2-(naphthalen-1-ylmethyl)morpholin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{[2-(naphthalen-1-ylmethyl)morpholin-4-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{[2-(1-naphthylmethyl)-4-morpholinyl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.942183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1741276
• LogD (pH = 7.4): 1.7393119
• Log P: 2.0141852
• 摩尔折射率: 104.2095 cm^3
• 极化性: 40.94618 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.72
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 4