1-(2-methylpyridin-4-yl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 510488
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(nccc1CN1CCN(c2cc(ncc2)C)CCC1)C(C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H27N5/c1-15(2)19-21-7-5-17(22-19)14-23-9-4-10-24(12-11-23)18-6-8-20-16(3)13-18/h5-8,13,15H,4,9-12,14H2,1-3H3
• InChIKey: URKWMGGZUDFEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-[(2-isopropylpyrimidin-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45860896
• LogD (pH = 7.4): 1.2122111
• Log P: 2.695068
• 摩尔折射率: 98.4172 cm^3
• 极化性: 37.43315 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.66
• LOG S: -1.98
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4