1-(2,3-dihydro-1H-inden-2-yl)-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 464574
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: CC(c1ncc(c(n1)C)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H30N4O/c1-16(2)22-24-15-21(17(3)25-22)23(28)27-10-6-9-26(11-12-27)20-13-18-7-4-5-8-19(18)14-20/h4-5,7-8,15-16,20H,6,9-14H2,1-3H3
• InChIKey: BMSMNJLDYYOGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41277674
• LogD (pH = 7.4): 2.2036815
• Log P: 3.183064
• 摩尔折射率: 113.2743 cm^3
• 极化性: 42.827744 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3