(3S)-1-[7-(cyclopentylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 510528
• 分子式: C20H33N5
• 平均质量: 343.50952
• 单一同位素质量: 343.27359608
• SMILES: c1(N2C[C@H](CC2)N(C)C)c2c(ncn1)CCN(CC2)CC1CCCC1
• Canonical SMILES: CN([C@H]1CCN(C1)c1ncnc2c1CCN(CC2)CC1CCCC1)C
• InChI: InChI=1S/C20H33N5/c1-23(2)17-7-12-25(14-17)20-18-8-10-24(13-16-5-3-4-6-16)11-9-19(18)21-15-22-20/h15-17H,3-14H2,1-2H3/t17-/m0/s1
• InChIKey: IHVOALPJDZJXCB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[7-(cyclopentylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S)-1-[7-(cyclopentylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S)-1-[7-(cyclopentylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8812506
• LogD (pH = 7.4): -0.9080152
• Log P: 2.6885676
• 摩尔折射率: 105.2236 cm^3
• 极化性: 39.854908 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.56
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4