N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 493196
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(nc(cc(n1)C)NCC1(CC1)Cn1cncc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCC2(CC2)Cn2cncc2)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6/c1-14-9-16(23-17(22-14)15-3-2-6-19-10-15)21-11-18(4-5-18)12-24-8-7-20-13-24/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,21,22,23)
• InChIKey: VLLCJDFQGKSVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82214594
• LogD (pH = 7.4): 1.9226599
• Log P: 2.011455
• 摩尔折射率: 104.8383 cm^3
• 极化性: 35.626114 Å^3
• 极化表面积: 68.52 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: 2.31
• LOG S: -3.51
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6