3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide

• ChemBase编号: 754496
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H23N5O3/c1-12-13-4-2-3-5-14(13)21-15(20-12)6-9-19-16(24)7-10-23-11-8-17(25)22-18(23)26/h8,11H,2-7,9-10H2,1H3,(H,19,24)(H,22,25,26)
• InChIKey: PMVLTOUGJZSPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7678443
• LogD (pH = 7.4): 0.76634026
• Log P: 0.7682112
• 摩尔折射率: 95.5058 cm^3
• 极化性: 36.079453 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.14
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 6