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

• ChemBase编号: 772442
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H25N5O/c1-15-11-16(2)27(26-15)14-22(9-10-22)13-24-21(28)19-12-23-17(3)25-20(19)18-7-5-4-6-8-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,24,28)
• InChIKey: FGVVTIQATCBRFK-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)-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.024336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7224877
• LogD (pH = 7.4): 2.7256358
• Log P: 2.725676
• 摩尔折射率: 120.6421 cm^3
• 极化性: 42.503906 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6