N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(furan-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 550109
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)NCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O3/c1-12-8-13(2)25(24-12)11-20(5-6-20)10-21-18(26)16-14(3)22-19(27)23-17(16)15-4-7-28-9-15/h4,7-9,17H,5-6,10-11H2,1-3H3,(H,21,26)(H2,22,23,27)
• InChIKey: LNZKBLZFXYIPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(furan-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(furan-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(3-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.465799
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.18664299
• LogD (pH = 7.4): 0.18962587
• Log P: 0.18966739
• 摩尔折射率: 115.7046 cm^3
• 极化性: 39.275364 Å^3
• 极化表面积: 101.19 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: 3
• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 101.19 Å^2
• 可自由旋转的化学键: 6