N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 846502
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(17-6-5-15-3-1-2-4-16(15)11-17)21-13-18-12-19(23-14-22-18)24-7-9-26-10-8-24/h1-4,12,14,17H,5-11,13H2,(H,21,25)
• InChIKey: OGAIOIYCORIQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.053228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4064314
• LogD (pH = 7.4): 2.4310896
• Log P: 2.4314137
• 摩尔折射率: 101.0703 cm^3
• 极化性: 38.122894 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.59
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4