N-cyclopentyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 544270
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O/c27-19(16-7-8-18(23-15-16)24-17-5-1-2-6-17)25-11-4-12-26(14-13-25)20-21-9-3-10-22-20/h3,7-10,15,17H,1-2,4-6,11-14H2,(H,23,24)
• InChIKey: BLIMDQKPTVIKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-cyclopentyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-cyclopentyl-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9066204
• LogD (pH = 7.4): 2.027193
• Log P: 2.0289786
• 摩尔折射率: 107.7177 cm^3
• 极化性: 39.312977 Å^3
• 极化表面积: 74.25 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: 1.72
• LOG S: -5.19
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4