N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 746808
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CC1CCCO1)CCN(C)C
• InChI: InChI=1S/C15H25N5O2/c1-16-15-17-9-12(10-18-15)14(21)20(7-6-19(2)3)11-13-5-4-8-22-13/h9-10,13H,4-8,11H2,1-3H3,(H,16,17,18)
• InChIKey: HYENCUFGLCKCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.815833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9178169
• LogD (pH = 7.4): -1.1623313
• Log P: -0.06347442
• 摩尔折射率: 88.0077 cm^3
• 极化性: 32.44451 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.56
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7