3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 515311
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H25N5O2/c1-12-10-13(2)24(19(26)21-12)9-8-18(25)20-11-17-22-14(3)15-6-4-5-7-16(15)23-17/h10H,4-9,11H2,1-3H3,(H,20,25)
• InChIKey: IHBUTLSKCNZRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.240841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2825048
• LogD (pH = 7.4): 1.2826396
• Log P: 1.2826419
• 摩尔折射率: 100.2115 cm^3
• 极化性: 37.394024 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.59
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5