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

• ChemBase编号: 361370
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc2c(n1C)cccc2)CN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N6/c1-23(11-17-22-15-5-3-4-6-16(15)24(17)2)18-13-7-9-19-10-8-14(13)20-12-21-18/h3-6,12,19H,7-11H2,1-2H3
• InChIKey: XJZWSSCQOZPRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2971547
• LogD (pH = 7.4): -0.10219526
• Log P: 1.9765326
• 摩尔折射率: 95.946 cm^3
• 极化性: 37.04689 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.64
• LOG S: -1.94
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3