N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 446939
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O2/c1-21(9-12-2-3-15-16(8-12)23-11-22-15)17-13-4-6-18-7-5-14(13)19-10-20-17/h2-3,8,10,18H,4-7,9,11H2,1H3
• InChIKey: GFTXHHHAUSYRCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1644216
• LogD (pH = 7.4): -0.061432317
• Log P: 2.0166655
• 摩尔折射率: 88.5787 cm^3
• 极化性: 33.422894 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.11
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3