5-({3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine

• ChemBase编号: 861266
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(CC(c2cc(c3cc4c(OCCO4)cc3)ncc2)CC1)Cc1cncnc1
• Canonical SMILES: c1ncc(cn1)CN1CCC(C1)c1ccnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22N4O2/c1-2-21-22(28-8-7-27-21)10-18(1)20-9-17(3-5-25-20)19-4-6-26(14-19)13-16-11-23-15-24-12-16/h1-3,5,9-12,15,19H,4,6-8,13-14H2
• InChIKey: WYYYBMZJDHONKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-({3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• 别名: 5-({3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7251333
• LogD (pH = 7.4): 1.0480868
• Log P: 2.2242422
• 摩尔折射率: 106.9373 cm^3
• 极化性: 42.422073 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.9
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4