2-(dimethylamino)-4-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 684922
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2OCCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C19H25N5O2/c1-14-17(11-21-19(22-14)23(2)3)18(25)24(13-16-5-4-10-26-16)12-15-6-8-20-9-7-15/h6-9,11,16H,4-5,10,12-13H2,1-3H3
• InChIKey: GNEUEMVWGMRWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0807521
• LogD (pH = 7.4): 1.189686
• Log P: 1.1913177
• 摩尔折射率: 101.2706 cm^3
• 极化性: 37.680874 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.66
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6