6-methyl-5-(morpholine-4-carbonyl)-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 358422
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=C(NC(=O)NC1c1c(Cn2nccc2)cccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccccc1Cn1cccn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H23N5O3/c1-14-17(19(26)24-9-11-28-12-10-24)18(23-20(27)22-14)16-6-3-2-5-15(16)13-25-8-4-7-21-25/h2-8,18H,9-13H2,1H3,(H2,22,23,27)
• InChIKey: ZNZSCHMPMNXSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(morpholine-4-carbonyl)-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4-methyl-5-(morpholine-4-carbonyl)-6-[2-(pyrazol-1-ylmethyl)phenyl]-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 6-methyl-5-(morpholin-4-ylcarbonyl)-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.653321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07838522
• LogD (pH = 7.4): 0.078505546
• Log P: 0.07850925
• 摩尔折射率: 116.1223 cm^3
• 极化性: 39.478004 Å^3
• 极化表面积: 88.49 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: 1.93
• LOG S: -3.63
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4