N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 430991
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H20N6O/c1-14-21-7-8-25(14)13-19(4-5-19)12-24-18(26)16-10-22-17(23-11-16)15-3-2-6-20-9-15/h2-3,6-11H,4-5,12-13H2,1H3,(H,24,26)
• InChIKey: CLFUKHQCJPHOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.091429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23075703
• LogD (pH = 7.4): 0.6288456
• Log P: 0.8788652
• 摩尔折射率: 108.1553 cm^3
• 极化性: 37.41075 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.2
• LOG S: -3.22
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6