N4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 632108
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1c(nc2c(c1NCc1n[nH]c3c1CCC3)CCNCC2)NC1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1n[nH]c2c1CCC2)NC1CC1
• InChI: InChI=1S/C18H25N7/c1-2-12-15(3-1)24-25-16(12)10-20-17-13-6-8-19-9-7-14(13)22-18(23-17)21-11-4-5-11/h11,19H,1-10H2,(H,24,25)(H2,20,21,22,23)
• InChIKey: HHWQMQNUOXSSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.330857
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.001461
• LogD (pH = 7.4): -0.636377
• Log P: 1.53273
• 摩尔折射率: 102.0059 cm^3
• 极化性: 36.503353 Å^3
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.3
• LOG S: -2.23
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 5