N-ethyl-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 787866
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H24N6O/c1-2-20-18-21-12-16(13-22-18)17(25)24-8-4-7-23(9-10-24)14-15-5-3-6-19-11-15/h3,5-6,11-13H,2,4,7-10,14H2,1H3,(H,20,21,22)
• InChIKey: QWYYLVPKXYGZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.321139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3790516
• LogD (pH = 7.4): 0.078033574
• Log P: 0.26997998
• 摩尔折射率: 99.8537 cm^3
• 极化性: 36.740936 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.05
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5