1-tert-butyl-4-[({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 426661
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(CC1CC(=O)N(C1)C(C)(C)C)C)C
• InChI: InChI=1S/C20H33N5O/c1-14-21-17-8-10-23(5)9-7-16(17)19(22-14)24(6)12-15-11-18(26)25(13-15)20(2,3)4/h15H,7-13H2,1-6H3
• InChIKey: JBJNGUDEKVRUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[({2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8127018
• LogD (pH = 7.4): 1.023811
• Log P: 1.81906
• 摩尔折射率: 107.1187 cm^3
• 极化性: 40.18286 Å^3
• 极化表面积: 52.57 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: 1.21
• LOG S: -2.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4