1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 384930
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H28N6/c1-16-23-19-7-10-21-9-6-18(19)20(24-16)26-12-4-11-25(13-14-26)15-17-5-2-3-8-22-17/h2-3,5,8,21H,4,6-7,9-15H2,1H3
• InChIKey: OIAFOTGVQDXZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 2-methyl-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.252263
• LogD (pH = 7.4): -0.51229286
• Log P: 1.8408868
• 摩尔折射率: 105.6726 cm^3
• 极化性: 39.989056 Å^3
• 极化表面积: 57.18 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: 0.21
• LOG S: 0.36
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3