N,N-dimethyl-1-{7-[(4-methyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 495649
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(N2CC(CC2)N(C)C)c2c(ncn1)CCN(Cc1c(nc[nH]1)C)CC2
• Canonical SMILES: CN(C1CCN(C1)c1ncnc2c1CCN(CC2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C19H29N7/c1-14-18(22-12-20-14)11-25-7-5-16-17(6-8-25)21-13-23-19(16)26-9-4-15(10-26)24(2)3/h12-13,15H,4-11H2,1-3H3,(H,20,22)
• InChIKey: ZTJIZXFJFAKSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{7-[(4-methyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{7-[(5-methyl-3H-imidazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{7-[(4-methyl-1H-imidazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.055677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.569227
• LogD (pH = 7.4): -1.6815215
• Log P: 0.6762275
• 摩尔折射率: 106.116 cm^3
• 极化性: 39.541622 Å^3
• 极化表面积: 64.18 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: -0.3
• LOG S: -1.84
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4