1-(cyclopropylmethyl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 363667
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)17-13-24(10-5-9-23(17)12-16-6-7-16)19(26)18-15(3)22-20-21-8-4-11-25(18)20/h4,8,11,14,16-17H,5-7,9-10,12-13H2,1-3H3
• InChIKey: ITLBNMCSGQIOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepane
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2122006
• LogD (pH = 7.4): -0.8596257
• Log P: 1.1483854
• 摩尔折射率: 104.4023 cm^3
• 极化性: 39.181423 Å^3
• 极化表面积: 53.74 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: 2.33
• LOG S: -3.78
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4