6-methyl-2-oxo-N-(prop-2-en-1-yl)-4-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 600775
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1ccncc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1=C(C)NC(=O)NC1c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-3-11-25(13-15-6-9-21-10-7-15)19(26)17-14(2)23-20(27)24-18(17)16-5-4-8-22-12-16/h3-10,12,18H,1,11,13H2,2H3,(H2,23,24,27)
• InChIKey: BNRRGHCILHQGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-(prop-2-en-1-yl)-4-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-oxo-N-(prop-2-en-1-yl)-6-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-allyl-6-methyl-2-oxo-4-pyridin-3-yl-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.601907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.008439217
• LogD (pH = 7.4): 0.16255106
• Log P: 0.16505462
• 摩尔折射率: 102.9933 cm^3
• 极化性: 38.87725 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.23
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6