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

• ChemBase编号: 830793
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: N1(C(CN(Cc2nc(ncc2)C(C)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C20H34N4/c1-15(2)19-14-23(10-5-11-24(19)12-17-6-7-17)13-18-8-9-21-20(22-18)16(3)4/h8-9,15-17,19H,5-7,10-14H2,1-4H3
• InChIKey: OAYHYHWQWLIFOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11697261
• LogD (pH = 7.4): 0.8194707
• Log P: 3.7699063
• 摩尔折射率: 100.8405 cm^3
• 极化性: 39.542313 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.78
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6