N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 693357
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(c(C(=O)NCC(c2oc(cc2)C)N(C)C)cnc1c1cnccc1)O
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-12-6-7-16(27-12)15(24(2)3)11-22-18(25)14-10-21-17(23-19(14)26)13-5-4-8-20-9-13/h4-10,15H,11H2,1-3H3,(H,22,25)(H,21,23,26)
• InChIKey: GWSGWFOGMRTDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.757111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10163153
• LogD (pH = 7.4): 1.7758714
• Log P: 2.174019
• 摩尔折射率: 112.0885 cm^3
• 极化性: 38.495247 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6