1-(2-{2-ethyl-4-[(propan-2-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 361057
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)CN1C(=O)CCC1)CC2)NC(C)C
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)NC(C)C)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-4-16-21-15-8-11-23(18(26)12-24-9-5-6-17(24)25)10-7-14(15)19(22-16)20-13(2)3/h13H,4-12H2,1-3H3,(H,20,21,22)
• InChIKey: FZWVKHKPWWZYCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.468468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85169584
• LogD (pH = 7.4): 1.1526961
• Log P: 1.1582857
• 摩尔折射率: 102.5445 cm^3
• 极化性: 38.1982 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5