2-methyl-4-(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 841161
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(n(cnc1)C(C)C)CN1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)Cc1cncn1C(C)C
• InChI: InChI=1S/C21H32N6/c1-16(2)27-15-22-12-19(27)14-25-8-6-7-18(13-25)20-11-21(24-17(3)23-20)26-9-4-5-10-26/h11-12,15-16,18H,4-10,13-14H2,1-3H3
• InChIKey: AYDAQFPZHYDJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[(3-isopropylimidazol-4-yl)methyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}-2-methyl-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4704378
• LogD (pH = 7.4): 2.2726495
• Log P: 2.9409728
• 摩尔折射率: 111.3026 cm^3
• 极化性: 41.693493 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.11
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5