1,3,6-trimethyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 345525
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(=O)c(c(n(c1=O)C)C)c1cc(C(N2CCCC2)C)ccc1)C
• Canonical SMILES: CC(c1cccc(c1)c1c(C)n(C)c(=O)n(c1=O)C)N1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-13(22-10-5-6-11-22)15-8-7-9-16(12-15)17-14(2)20(3)19(24)21(4)18(17)23/h7-9,12-13H,5-6,10-11H2,1-4H3
• InChIKey: ITMBBZNOYYKRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3,6-trimethyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-dione
• 别名: 1,3,6-trimethyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1339332
• LogD (pH = 7.4): 0.22011492
• Log P: 2.225991
• 摩尔折射率: 96.5364 cm^3
• 极化性: 36.571705 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.75
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 3