N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 487481
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CN(CCN(C(=O)c1cnc(nc1)c1ccncc1)CC1CCCO1)C
• InChI: InChI=1S/C19H25N5O2/c1-23(2)9-10-24(14-17-4-3-11-26-17)19(25)16-12-21-18(22-13-16)15-5-7-20-8-6-15/h5-8,12-13,17H,3-4,9-11,14H2,1-2H3
• InChIKey: VUDJLXVXJMXBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-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): -2.1532896
• LogD (pH = 7.4): -0.3685897
• Log P: 0.7307271
• 摩尔折射率: 111.1221 cm^3
• 极化性: 38.820683 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.62
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7