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

• ChemBase编号: 476801
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1c(c2c(nc1C1CC1)CCNCC2)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nc(nc2c1CCNCC2)C1CC1)C
• InChI: InChI=1S/C20H30N6/c1-14-13-15(2)26(24-14)12-4-11-25(3)20-17-7-9-21-10-8-18(17)22-19(23-20)16-5-6-16/h13,16,21H,4-12H2,1-3H3
• InChIKey: LHXXHIAZNBMGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7474269
• LogD (pH = 7.4): 0.45319298
• Log P: 2.5722651
• 摩尔折射率: 117.8218 cm^3
• 极化性: 39.611088 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.5
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6