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

• ChemBase编号: 623979
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CC1NC(=O)CC1)CC2)NCC(=C)C
• Canonical SMILES: CC(=C)CNc1nc(N)nc2c1CCN(CC2)C(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C18H26N6O2/c1-11(2)10-20-17-13-5-7-24(8-6-14(13)22-18(19)23-17)16(26)9-12-3-4-15(25)21-12/h12H,1,3-10H2,2H3,(H,21,25)(H3,19,20,22,23)
• InChIKey: DSXTXWNRJQRJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(2-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 5-(2-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-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: 13.728302
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2348881
• LogD (pH = 7.4): -0.1849634
• Log P: -0.113393955
• 摩尔折射率: 101.6898 cm^3
• 极化性: 37.344727 Å^3
• 极化表面积: 113.24 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: 3
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5