N-(cyclobutylmethyl)-2-(dimethylamino)-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 638688
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-16(10-19-18(20-13)21(2)3)17(23)22(11-14-6-4-7-14)12-15-8-5-9-24-15/h10,14-15H,4-9,11-12H2,1-3H3
• InChIKey: ZXCJQJZDZUDIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-(dimethylamino)-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-(dimethylamino)-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(cyclobutylmethyl)-2-(dimethylamino)-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): 1.9086941
• LogD (pH = 7.4): 1.9096507
• Log P: 1.9096628
• 摩尔折射率: 95.3579 cm^3
• 极化性: 35.626835 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6