6-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 468533
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)Nc2ccc(cc2)C(C)C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H26N4O2/c1-13(2)14-5-7-15(8-6-14)20-16-4-3-9-23(11-16)12-17-10-18(24)22-19(25)21-17/h5-8,10,13,16,20H,3-4,9,11-12H2,1-2H3,(H2,21,22,24,25)
• InChIKey: ANHBJXSDOGGJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({3-[(4-isopropylphenyl)amino]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}methyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.693714
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.12013436
• LogD (pH = 7.4): 1.561094
• Log P: 1.993691
• 摩尔折射率: 100.7437 cm^3
• 极化性: 37.57547 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.27
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5