2-cyclopropyl-5-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 506882
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H23N3O3/c1-2-16(10-20)6-3-7-19(9-16)15(22)12-8-17-13(11-4-5-11)18-14(12)21/h8,11,20H,2-7,9-10H2,1H3,(H,17,18,21)
• InChIKey: RPLQKNPGAXQFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• 极化性: 31.574644 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.947184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25536194
• LogD (pH = 7.4): 0.2447566
• Log P: 0.2555022
• 摩尔折射率: 81.8262 cm^3

Provided by Chembridge

• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.36