4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase编号: 397143
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc(nc(c2)C(C)C)C)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H29N5/c1-14(2)18-11-19(23-15(3)22-18)24-9-4-5-17(13-24)20-21-8-10-25(20)12-16-6-7-16/h8,10-11,14,16-17H,4-7,9,12-13H2,1-3H3
• InChIKey: BHMMTASVBVGFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-6-isopropyl-2-methylpyrimidine
• 别名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-isopropyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.00435
• LogD (pH = 7.4): 3.986608
• Log P: 4.1749697
• 摩尔折射率: 101.7581 cm^3
• 极化性: 38.249405 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5