N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 355889
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCC1c2c(CCO1)cccc2
• Canonical SMILES: c1ccc(nc1)c1nc(NCC2OCCc3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C23H25N5O/c1-2-6-17-16(5-1)10-14-29-21(17)15-26-22-18-8-12-24-13-9-19(18)27-23(28-22)20-7-3-4-11-25-20/h1-7,11,21,24H,8-10,12-15H2,(H,26,27,28)
• InChIKey: XGSLOWKHMXUBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.86
• LOG S: -3.46
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.059163284
• LogD (pH = 7.4): 1.2491438
• Log P: 3.3395722
• 摩尔折射率: 125.4825 cm^3
• 极化性: 43.917084 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.83189
• 质子受体: 6
• 质子供体: 2