1,3-dimethyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 703823
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=c1cc(C(=O)N(Cc2ccsc2)CC2CCCO2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H21N3O4S/c1-18-14(8-15(21)19(2)17(18)23)16(22)20(9-12-5-7-25-11-12)10-13-4-3-6-24-13/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3
• InChIKey: FPDOPJDVJRJKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.783601
• LogD (pH = 7.4): 0.7836012
• Log P: 0.7836012
• 摩尔折射率: 94.6567 cm^3
• 极化性: 35.64079 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 5