1-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 493267
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(ncc(C(=O)N2CCN(C3CCCC3)CCC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(16-14-20-19(21-15-16)24-10-12-26-13-11-24)23-7-3-6-22(8-9-23)17-4-1-2-5-17/h14-15,17H,1-13H2
• InChIKey: SZRUJTRXNBCNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-cyclopentyl-4-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8399125
• LogD (pH = 7.4): -0.1313716
• Log P: 1.1778384
• 摩尔折射率: 102.3719 cm^3
• 极化性: 38.346844 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3