N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 846654
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cncnc1C)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-17-21(13-23-16-24-17)22(27)26(15-20-7-4-12-28-20)14-18-8-10-25(11-9-18)19-5-2-3-6-19/h13,16,18-20H,2-12,14-15H2,1H3
• InChIKey: DVVRYIHARAAKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7147895
• LogD (pH = 7.4): -0.7607834
• Log P: 1.7397958
• 摩尔折射率: 111.1226 cm^3
• 极化性: 42.639698 Å^3
• 极化表面积: 58.56 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: 1.25
• LOG S: -3.09
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6