1,3-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 668189
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H26N4O4/c1-13-4-5-15(27-13)12-23-8-6-14(7-9-23)11-20-18(25)16-10-17(24)22(3)19(26)21(16)2/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,25)
• InChIKey: HHNZDKYBGROIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8175955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7839308
• LogD (pH = 7.4): -1.0363109
• Log P: 0.10810904
• 摩尔折射率: 102.2092 cm^3
• 极化性: 38.249306 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 89.48 Å^2
• 可自由旋转的化学键: 5