4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 423509
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cnc(nc1)c1ncccc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)20-15-26(10-8-21(28)27(20)14-17-6-7-17)13-18-11-24-22(25-12-18)19-5-3-4-9-23-19/h3-5,9,11-12,16-17,20H,6-8,10,13-15H2,1-2H3
• InChIKey: WJILPYHAGCFRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59221107
• LogD (pH = 7.4): 2.2914526
• Log P: 2.742148
• 摩尔折射率: 119.9342 cm^3
• 极化性: 43.146473 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.05
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6