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

• ChemBase编号: 821074
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)CC
• InChI: InChI=1S/C19H26N6O/c1-3-23(4-2)17-8-7-16(15-22-17)18(26)24-11-6-12-25(14-13-24)19-20-9-5-10-21-19/h5,7-10,15H,3-4,6,11-14H2,1-2H3
• InChIKey: CHJBOGAIGBIPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N,N-diethyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N,N-diethyl-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: 0
• LogD (pH = 5.5): 1.9326018
• LogD (pH = 7.4): 2.0218894
• Log P: 2.0231583
• 摩尔折射率: 105.0365 cm^3
• 极化性: 38.19786 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.91
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2