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

• ChemBase编号: 655375
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(CN2CCOCC2)CCCC1)C
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H26N4O4/c1-19-16(23)13(11-18-17(19)24)10-15(22)21-5-3-2-4-14(21)12-20-6-8-25-9-7-20/h11,14H,2-10,12H2,1H3,(H,18,24)
• InChIKey: XNOVOTHCYNTBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-[2-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.55806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.143734
• LogD (pH = 7.4): -0.8730777
• Log P: -0.76105076
• 摩尔折射率: 92.0109 cm^3
• 极化性: 35.530815 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.18
• LOG S: -3.22
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4