4-(2-methyl-6-{1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}pyrimidin-4-yl)morpholine

• ChemBase编号: 355685
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)[C@@H]2NCCC2)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)[C@H]1CCCN1
• InChI: InChI=1S/C19H29N5O2/c1-14-21-17(13-18(22-14)23-9-11-26-12-10-23)15-4-7-24(8-5-15)19(25)16-3-2-6-20-16/h13,15-16,20H,2-12H2,1H3/t16-/m1/s1
• InChIKey: NXQCXHMXCMLUCH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-6-{1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(2-methyl-6-{1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl}pyrimidin-4-yl)morpholine
• 别名: 4-[2-methyl-6-(1-D-prolyl-4-piperidinyl)-4-pyrimidinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6546159
• LogD (pH = 7.4): -1.319831
• Log P: 1.0610936
• 摩尔折射率: 101.1729 cm^3
• 极化性: 38.47568 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.85
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3