5-{2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine

• ChemBase编号: 665201
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc(c(cn1)c1cnc(N)cc1)c1ccc(cc1)C)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ncc(c(n1)c1ccc(cc1)C)c1ccc(nc1)N)C
• InChI: InChI=1S/C22H26N6/c1-15-4-6-16(7-5-15)21-19(17-8-9-20(23)24-12-17)13-25-22(26-21)28-11-10-18(14-28)27(2)3/h4-9,12-13,18H,10-11,14H2,1-3H3,(H2,23,24)
• InChIKey: ACVSTFCVEJUECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine
• IUPAC传统名: 5-{2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine
• 别名: 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32263383
• LogD (pH = 7.4): 1.9441859
• Log P: 3.5449934
• 摩尔折射率: 115.4812 cm^3
• 极化性: 45.522327 Å^3
• 极化表面积: 71.17 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.48
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4