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

• ChemBase编号: 410647
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c23-17-15(11-19-16(20-17)13-4-5-13)18(24)22-6-2-1-3-14(22)12-21-7-9-25-10-8-21/h11,13-14H,1-10,12H2,(H,19,20,23)
• InChIKey: NOYLYSJKEFYWRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.950535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1547279
• LogD (pH = 7.4): 0.090840966
• Log P: 0.20864215
• 摩尔折射率: 93.3446 cm^3
• 极化性: 36.124092 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.23
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4