1-methyl-4-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]piperazine

• ChemBase编号: 611486
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)N1CCN(CC1)C)CC2)N1CCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCc2c(CC1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C19H30N6O/c1-15-20-17-6-10-24(19(26)25-13-11-22(2)12-14-25)9-5-16(17)18(21-15)23-7-3-4-8-23/h3-14H2,1-2H3
• InChIKey: NBWSAGOWVOQXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]piperazine
• IUPAC传统名: 1-methyl-4-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]piperazine
• 别名: 2-methyl-7-[(4-methylpiperazin-1-yl)carbonyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35011375
• LogD (pH = 7.4): 1.2878714
• Log P: 1.4134351
• 摩尔折射率: 104.4507 cm^3
• 极化性: 38.909637 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 1