2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 777677
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: [nH]1c(=O)c2c(nc1NCC1c3c(CCO1)cccc3)CCNCC2
• Canonical SMILES: O=c1[nH]c(NCC2OCCc3c2cccc3)nc2c1CCNCC2
• InChI: InChI=1S/C18H22N4O2/c23-17-14-5-8-19-9-6-15(14)21-18(22-17)20-11-16-13-4-2-1-3-12(13)7-10-24-16/h1-4,16,19H,5-11H2,(H2,20,21,22,23)
• InChIKey: ZSAGQYRCTJQQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.830615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.485784
• LogD (pH = 7.4): -1.3659693
• Log P: -0.17691539
• 摩尔折射率: 92.8448 cm^3
• 极化性: 35.208324 Å^3
• 极化表面积: 74.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.25
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3