N-(furan-2-ylmethyl)-N-methyl-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 454508
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)N(Cc1occc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccncc1)Cc1ccco1
• InChI: InChI=1S/C19H21N5O/c1-24(13-15-3-2-12-25-15)19-16-6-10-21-11-7-17(16)22-18(23-19)14-4-8-20-9-5-14/h2-5,8-9,12,21H,6-7,10-11,13H2,1H3
• InChIKey: UGFGXLQNPYXECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-furylmethyl)-N-methyl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61346895
• LogD (pH = 7.4): 0.5736547
• Log P: 2.6803148
• 摩尔折射率: 108.4569 cm^3
• 极化性: 37.197365 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.17
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4