1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 567366
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C1(C(=O)N2CCC(c3cc(nc(n3)C)N3CCOCC3)CC2)(CC1)C(=O)N
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCN(CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H27N5O3/c1-13-21-15(12-16(22-13)23-8-10-27-11-9-23)14-2-6-24(7-3-14)18(26)19(4-5-19)17(20)25/h12,14H,2-11H2,1H3,(H2,20,25)
• InChIKey: GWRTUHYCGVZMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4567375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3313969
• LogD (pH = 7.4): 0.7175366
• Log P: 0.7255877
• 摩尔折射率: 101.1919 cm^3
• 极化性: 38.202606 Å^3
• 极化表面积: 101.65 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: -1.52
• LOG S: -1.94
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4