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

• ChemBase编号: 776097
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1nc(nc2c1CCNCC2)CC
• Canonical SMILES: CCc1nc(NCC2(CC2)Cn2nc(cc2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H30N6/c1-4-18-23-17-6-10-21-9-5-16(17)19(24-18)22-12-20(7-8-20)13-26-15(3)11-14(2)25-26/h11,21H,4-10,12-13H2,1-3H3,(H,22,23,24)
• InChIKey: NXYKLUYQMCGWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-ethyl-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: 2
• LogD (pH = 5.5): -0.9487981
• LogD (pH = 7.4): 0.2777865
• Log P: 2.40611
• 摩尔折射率: 117.7718 cm^3
• 极化性: 39.61204 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.37
• LOG S: -2.8
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6