N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 545466
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(c1cc(nc(n1)C)C1CCNCC1)CC1CCCO1)C
• InChI: InChI=1S/C19H33N5O/c1-15-21-18(16-6-8-20-9-7-16)13-19(22-15)24(11-10-23(2)3)14-17-5-4-12-25-17/h13,16-17,20H,4-12,14H2,1-3H3
• InChIKey: JSBNITXLZQYHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N,N-dimethyl-N'-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-N'-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5747285
• LogD (pH = 7.4): -1.93248
• Log P: 1.9180449
• 摩尔折射率: 103.3857 cm^3
• 极化性: 39.428856 Å^3
• 极化表面积: 53.52 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: 2.01
• LOG S: -2.44
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7