1-{2-amino-4-[(2-hydroxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(furan-2-yl)propan-1-one

• ChemBase编号: 402234
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CCc1occc1)CC2)NCCO
• Canonical SMILES: OCCNc1nc(N)nc2c1CCN(CC2)C(=O)CCc1ccco1
• InChI: InChI=1S/C17H23N5O3/c18-17-20-14-6-9-22(15(24)4-3-12-2-1-11-25-12)8-5-13(14)16(21-17)19-7-10-23/h1-2,11,23H,3-10H2,(H3,18,19,20,21)
• InChIKey: JKZORSCZBZZWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-[(2-hydroxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-{2-amino-4-[(2-hydroxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(furan-2-yl)propan-1-one
• 别名: 2-({2-amino-7-[3-(2-furyl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.554891
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1469722
• LogD (pH = 7.4): -0.08728419
• Log P: -0.013358925
• 摩尔折射率: 96.3368 cm^3
• 极化性: 35.002098 Å^3
• 极化表面积: 117.51 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: 3
• Log P: 1.16
• LOG S: -2.71
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 6